6-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 662748
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(c2c3c(ncn2)CCC3)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H25N7O/c1-21-20-24-16-7-10-27(18-13-5-4-6-15(13)22-12-23-18)11-14(16)17(25-20)19(28)26-8-2-3-9-26/h12H,2-11H2,1H3,(H,21,24,25)
• InChIKey: JGCPUAYFQYCTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.060713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4438657
• LogD (pH = 7.4): 1.7402033
• Log P: 1.7457174
• 摩尔折射率: 110.1111 cm^3
• 极化性: 39.326977 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.07
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3