6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
Thuốc Gốc
Small Molecule
CTHH: C23H21N7O
PTK: 411.4591
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H21N7O
Phân tử khối
411.4591
Monoisotopic mass
411.180758329
InChI
InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
InChI Key
InChIKey=CSWQJKHBMACTGB-UHFFFAOYSA-N
IUPAC Name
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide
Traditional IUPAC Name
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
SMILES
NCC1=CC=C(NC(=O)C2=CC(NC3=NC=CC=N3)=C3C=C(C=CC3=C2)C(N)=N)C=C1
Độ hòa tan
1.16e-02 g/l
logP
1.79
logS
-4.5
pKa (strongest acidic)
11.79
pKa (Strongest Basic)
11.12
PSA
142.8 Å2
Refractivity
133.28 m3·mol-1
Polarizability
44.05 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
2
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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