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

• ChemBase编号: 838843
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(nc(nc2c1CNC2)C)NCc1cc2c(nc1)CCC2
• Canonical SMILES: Cc1nc(NCc2cnc3c(c2)CCC3)c2c(n1)CNC2
• InChI: InChI=1S/C16H19N5/c1-10-20-15-9-17-8-13(15)16(21-10)19-7-11-5-12-3-2-4-14(12)18-6-11/h5-6,17H,2-4,7-9H2,1H3,(H,19,20,21)
• InChIKey: XZRWHNQDSVADJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.142803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7486349
• LogD (pH = 7.4): 1.2295388
• Log P: 1.5495781
• 摩尔折射率: 84.0475 cm^3
• 极化性: 31.086231 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: 0.39
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3