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

• ChemBase编号: 823376
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNC2)C)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)C(=O)N2CCCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H25N5O/c1-14-23-18-13-21-9-8-17(18)19(24-14)22-12-15-4-6-16(7-5-15)20(26)25-10-2-3-11-25/h4-7,21H,2-3,8-13H2,1H3,(H,22,23,24)
• InChIKey: VQAWTORJRAKFEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.333637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53749454
• LogD (pH = 7.4): 1.1997988
• Log P: 1.8024942
• 摩尔折射率: 104.9148 cm^3
• 极化性: 38.580635 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.24
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4