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

• ChemBase编号: 592838
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCc1cc3c(OCO3)cc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O4/c1-22(2)19-20-14-10-23(8-7-13(14)18(25)21-19)17(24)6-4-12-3-5-15-16(9-12)27-11-26-15/h3,5,9H,4,6-8,10-11H2,1-2H3,(H,20,21,25)
• InChIKey: XUEAQWKTXGVVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子供体: 1
• LogD (pH = 5.5): 0.6327252
• LogD (pH = 7.4): 0.6591271
• Log P: 0.6690858
• 摩尔折射率: 99.2939 cm^3
• 极化性: 37.526184 Å^3
• 极化表面积: 83.47 Å^2
• Acid pKa: 9.006326
• 质子受体: 6

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 87.76 Å^2
• 质子受体: 5