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

• ChemBase编号: 714314
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(Cn2cncc2)cc1)NC
• Canonical SMILES: CNc1cc(c2ccc(cc2)Cn2cncc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N5/c1-19-17-10-16(15-6-7-21-18(15)22-17)14-4-2-13(3-5-14)11-23-9-8-20-12-23/h2-10,12H,11H2,1H3,(H2,19,21,22)
• InChIKey: OWUBLICDCCEBHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5094334
• LogD (pH = 7.4): 2.6760848
• Log P: 2.7659376
• 摩尔折射率: 93.0478 cm^3
• 极化性: 36.128365 Å^3
• 极化表面积: 58.53 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: 2
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4