4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 610994
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(c2c3c(nc(c2)NC)[nH]cc3)c(c(n1)C)C)N1CCCC1
• Canonical SMILES: CNc1cc(c2nc(nc(c2C)C)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H22N6/c1-11-12(2)21-18(24-8-4-5-9-24)23-16(11)14-10-15(19-3)22-17-13(14)6-7-20-17/h6-7,10H,4-5,8-9H2,1-3H3,(H2,19,20,22)
• InChIKey: LYZWQHHPYJSRMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.836227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.07532
• LogD (pH = 7.4): 3.233585
• Log P: 3.2360172
• 摩尔折射率: 98.4243 cm^3
• 极化性: 37.44267 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.59
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3