2-(dimethylamino)-7-(4-propylbenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 468932
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1ccc(cc1)CCC)CC2)N(C)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-4-5-13-6-8-14(9-7-13)18(25)23-11-10-15-16(12-23)20-19(22(2)3)21-17(15)24/h6-9H,4-5,10-12H2,1-3H3,(H,20,21,24)
• InChIKey: BTYJCUSNBWXYIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9825315
• LogD (pH = 7.4): 2.013641
• Log P: 2.023677
• 摩尔折射率: 99.1178 cm^3
• 极化性: 36.559486 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.24
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4