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

• ChemBase编号: 512402
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(=O)N1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)N1CCCC1
• InChI: InChI=1S/C20H24N6O2/c1-24(2)18-15-7-12-26(20(28)19(27)25-10-3-4-11-25)13-16(15)22-17(23-18)14-5-8-21-9-6-14/h5-6,8-9H,3-4,7,10-13H2,1-2H3
• InChIKey: UYNGZXJTRHKVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: N,N-dimethyl-7-[oxo(1-pyrrolidinyl)acetyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3253869
• LogD (pH = 7.4): 1.3527853
• Log P: 1.3531452
• 摩尔折射率: 117.2714 cm^3
• 极化性: 40.27712 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.81
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3