N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluoropheny
Thuốc Gốc
Small Molecule
CTHH: C19H20F3N7O2
PTK: 435.403
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
435.403
Monoisotopic mass
435.163057534
InChI
InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
InChI Key
InChIKey=STHCHQXQLDMISY-UHFFFAOYSA-N
IUPAC Name
N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide
Traditional IUPAC Name
N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide
SMILES
NC(=N)NOCCNC(=O)CC1=C(C=CC(NCC(F)(F)C2=NC=CC=C2)=C1F)C#N
Độ hòa tan
4.70e-02 g/l
logP
0.94
logS
-4
pKa (strongest acidic)
11.28
pKa (Strongest Basic)
9.88
PSA
148.94 Å2
Refractivity
127.6 m3·mol-1
Polarizability
40.73 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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