5-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 791099
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H22N6O3/c1-9(2)13-18-7-11(15(25)20-13)16(26)23-6-5-10-12(8-23)19-17(22(3)4)21-14(10)24/h7,9H,5-6,8H2,1-4H3,(H,18,20,25)(H,19,21,24)
• InChIKey: QTBXQAHPPUEXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(2-isopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.677389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72415066
• LogD (pH = 7.4): -0.7085993
• Log P: -0.68802917
• 摩尔折射率: 96.1858 cm^3
• 极化性: 35.673157 Å^3
• 极化表面积: 106.47 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: 2
• Log P: -0.88
• LOG S: -2.37
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3