N-methyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 619305
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(nc(c2c(n1)CCC2)NC)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: CNc1nc(nc2c1CCC2)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H17N5/c1-17-14-12-4-3-5-13(12)19-15(20-14)10-6-8-18-16-11(10)7-9-21(16)2/h6-9H,3-5H2,1-2H3,(H,17,19,20)
• InChIKey: RAJXLSLFQSBBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6158104
• LogD (pH = 7.4): 2.9291215
• Log P: 2.9350395
• 摩尔折射率: 94.877 cm^3
• 极化性: 31.856815 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.83
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2