6-cyclopentanecarbonyl-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 610450
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12c(nc(nc1c1cnccc1)N)CN(C2)C(=O)C1CCCC1
• Canonical SMILES: O=C(N1Cc2c(C1)c(nc(n2)N)c1cccnc1)C1CCCC1
• InChI: InChI=1S/C17H19N5O/c18-17-20-14-10-22(16(23)11-4-1-2-5-11)9-13(14)15(21-17)12-6-3-7-19-8-12/h3,6-8,11H,1-2,4-5,9-10H2,(H2,18,20,21)
• InChIKey: UWWDAKYCMOIOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentanecarbonyl-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-cyclopentanecarbonyl-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-(cyclopentylcarbonyl)-4-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.30571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3638985
• LogD (pH = 7.4): 1.3846503
• Log P: 1.3849226
• 摩尔折射率: 87.4235 cm^3
• 极化性: 34.208694 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.61
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2