6-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 853390
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3c(n[nH]c3CC1)C1CCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H23N7O/c1-2-26-17-15(22-19(26)20)8-12(9-21-17)18(27)25-7-6-14-13(10-25)16(24-23-14)11-4-3-5-11/h8-9,11H,2-7,10H2,1H3,(H2,20,22)(H,23,24)
• InChIKey: GXUAIDXEZOLLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 6-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-ethylimidazo[4,5-b]pyridin-2-amine
• 别名: 6-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.372432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2226444
• LogD (pH = 7.4): 1.2582006
• Log P: 1.2586745
• 摩尔折射率: 103.6442 cm^3
• 极化性: 38.42797 Å^3
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -3.29
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3