N-cyclopentyl-4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 738573
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)c(nc(nc1)OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5O2/c1-24-17-14(10-20-18(23-17)25-2)13-9-15(21-11-5-3-4-6-11)22-16-12(13)7-8-19-16/h7-11H,3-6H2,1-2H3,(H2,19,21,22)
• InChIKey: VAFBTOCGMNTSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.970456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1763232
• LogD (pH = 7.4): 3.3230941
• Log P: 3.325351
• 摩尔折射率: 96.8471 cm^3
• 极化性: 37.803307 Å^3
• 极化表面积: 84.95 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: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.66
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 5