1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 750222
• 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)CN1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-24(2)21-17-10-13-26(19(27)15-25-11-6-7-12-25)14-18(17)22-20(23-21)16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3
• InChIKey: VROARTQBCFOJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: N,N-dimethyl-2-phenyl-7-(pyrrolidin-1-ylacetyl)-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): 0.654475
• LogD (pH = 7.4): 2.404524
• Log P: 2.9283342
• 摩尔折射率: 119.4468 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4