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

• ChemBase编号: 770118
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C18H24N6O2/c1-10(2)15-19-8-13(17(25)22-15)18(26)24-7-6-12-14(9-24)20-11(3)21-16(12)23(4)5/h8,10H,6-7,9H2,1-5H3,(H,19,22,25)
• InChIKey: IZWWQILZMJHRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-2-methyl-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-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.952267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3340484
• LogD (pH = 7.4): 1.5147883
• Log P: 1.5288354
• 摩尔折射率: 99.6718 cm^3
• 极化性: 36.856586 Å^3
• 极化表面积: 90.79 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: 1
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3