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

• ChemBase编号: 462823
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c12c(nc(nc1CN(C(=O)C(N1CCCC1)c1cnccc1)CC2)C)N(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C21H28N6O/c1-15-23-18-14-27(12-8-17(18)20(24-15)25(2)3)21(28)19(26-10-4-5-11-26)16-7-6-9-22-13-16/h6-7,9,13,19H,4-5,8,10-12,14H2,1-3H3
• InChIKey: IAPZOFIZPPMXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: N,N,2-trimethyl-7-[3-pyridinyl(1-pyrrolidinyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1967736
• LogD (pH = 7.4): 1.5153295
• Log P: 1.7517802
• 摩尔折射率: 110.8611 cm^3
• 极化性: 41.659843 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4