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

• ChemBase编号: 783926
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(=O)cc([nH]c1)C)CC2)N(C)C
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H24N6O2/c1-11-8-15(25)13(9-19-11)17(26)24-7-6-12-14(10-24)20-18(23(4)5)21-16(12)22(2)3/h8-9H,6-7,10H2,1-5H3,(H,19,25)
• InChIKey: DRAUZNVORYCQSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122144
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5684582
• LogD (pH = 7.4): 1.1011554
• Log P: 1.1151314
• 摩尔折射率: 104.3064 cm^3
• 极化性: 37.096382 Å^3
• 极化表面积: 81.67 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: 0.41
• LOG S: -2.15
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3