5-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 635280
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1c[nH]c(=O)cc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc(=O)[nH]c1)c1ccccc1)C
• InChI: InChI=1S/C21H21N5O2/c1-25(2)20-16-10-11-26(21(28)15-8-9-18(27)22-12-15)13-17(16)23-19(24-20)14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
• InChIKey: ZBCGBOKSOPPAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4542434
• LogD (pH = 7.4): 2.4880784
• Log P: 2.4887888
• 摩尔折射率: 119.8776 cm^3
• 极化性: 40.676346 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3