1-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 653503
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H24N6O3/c1-10-18-12-8-22(7-6-11(12)14(19-10)21(4)5)13(24)9-23-16(26)20-15(25)17(23,2)3/h6-9H2,1-5H3,(H,20,25,26)
• InChIKey: BYQNQTUEWJDSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.144612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07647016
• LogD (pH = 7.4): 0.2671436
• Log P: 0.271001
• 摩尔折射率: 96.281 cm^3
• 极化性: 35.79937 Å^3
• 极化表面积: 98.74 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: 0.11
• LOG S: -3.23
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3