N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Thuốc Gốc
Small Molecule
CTHH: C15H13N7
PTK: 291.3106
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
291.3106
Monoisotopic mass
291.123243451
InChI
InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
InChI Key
InChIKey=OKGCSZUKOGMZAL-UHFFFAOYSA-N
IUPAC Name
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Traditional IUPAC Name
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES
CC1=NN=C(N1)C1=CC=CC=C1NC1=NC=NC2=C1C=CN2
Độ hòa tan
4.42e-02 g/l
logP
1.62
logS
-3.8
pKa (strongest acidic)
10.46
pKa (Strongest Basic)
6.38
PSA
95.17 Å2
Refractivity
95.27 m3·mol-1
Polarizability
30.27 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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