2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 618805
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n[nH]c3c1CCCCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H23N7O/c1-2-25-16-14(22-18(25)19)8-11(9-20-16)17(26)21-10-15-12-6-4-3-5-7-13(12)23-24-15/h8-9H,2-7,10H2,1H3,(H2,19,22)(H,21,26)(H,23,24)
• InChIKey: FOTHEQVBSBWRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.148149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6546974
• LogD (pH = 7.4): 1.689993
• Log P: 1.6904635
• 摩尔折射率: 100.4508 cm^3
• 极化性: 37.240517 Å^3
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.77
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4