4-[4-(1H-imidazol-1-ylmethyl)phenyl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 400510
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(Cn2cncc2)cc1)NCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CNc1cc(c2ccc(cc2)Cn2cncc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C23H20N6/c1-3-19(4-2-18(1)15-29-12-11-25-16-29)21-13-22(28-23-20(21)7-10-26-23)27-14-17-5-8-24-9-6-17/h1-13,16H,14-15H2,(H2,26,27,28)
• InChIKey: ROPSNHPSQAUKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-1-ylmethyl)phenyl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[4-(imidazol-1-ylmethyl)phenyl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[4-(1H-imidazol-1-ylmethyl)phenyl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.047243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.963993
• LogD (pH = 7.4): 3.1855981
• Log P: 3.2727382
• 摩尔折射率: 115.5035 cm^3
• 极化性: 44.824024 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.8
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6