N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 534009
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c2[nH]ccc2ccc1NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: C1CCN(C1)Cc1cccc(c1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H22N4/c1-2-11-23(10-1)14-16-5-3-4-15(12-16)13-21-18-7-6-17-8-9-20-19(17)22-18/h3-9,12H,1-2,10-11,13-14H2,(H2,20,21,22)
• InChIKey: ISRZINOXHMJTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60152787
• LogD (pH = 7.4): 1.4712679
• Log P: 3.3607004
• 摩尔折射率: 96.1438 cm^3
• 极化性: 36.594227 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.85
• LOG S: -2.86
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5