N,N-dimethyl-7-(1-methylpyrrolidine-3-carbonyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 614843
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1CN(CC1)C)CC2)N(C)C
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-24(2)20-17-10-12-26(21(27)16-9-11-25(3)13-16)14-18(17)22-19(23-20)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3
• InChIKey: RPLOYNUMMOGUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(1-methylpyrrolidine-3-carbonyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(1-methylpyrrolidine-3-carbonyl)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(1-methyl-3-pyrrolidinyl)carbonyl]-2-phenyl-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): -0.5295175
• LogD (pH = 7.4): 1.1134704
• Log P: 2.812783
• 摩尔折射率: 119.4481 cm^3
• 极化性: 41.482445 Å^3
• 极化表面积: 52.57 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: 2.03
• LOG S: -3.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3