7-cyclopentanecarbonyl-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 820145
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C1CCCC1
• InChI: InChI=1S/C20H25N5O/c1-24(2)19-16-9-12-25(20(26)15-5-3-4-6-15)13-17(16)22-18(23-19)14-7-10-21-11-8-14/h7-8,10-11,15H,3-6,9,12-13H2,1-2H3
• InChIKey: QBQPFDRUSSTTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentanecarbonyl-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopentanecarbonyl-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopentylcarbonyl)-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9570327
• LogD (pH = 7.4): 2.9844456
• Log P: 2.9848056
• 摩尔折射率: 112.9211 cm^3
• 极化性: 39.055183 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 2.06
• LOG S: -3.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3