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

• ChemBase编号: 503416
• 分子式: C16H22N6O4
• 平均质量: 362.38368
• 单一同位素质量: 362.17025321
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C16H22N6O4/c1-16(2)13(25)19-15(26)22(16)8-11(23)21-6-5-9-10(7-21)17-14(20(3)4)18-12(9)24/h5-8H2,1-4H3,(H,17,18,24)(H,19,25,26)
• InChIKey: RSKAVGCQXIQJBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.975758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7799664
• LogD (pH = 7.4): -1.7672647
• Log P: -1.7567414
• 摩尔折射率: 92.795 cm^3
• 极化性: 34.639214 Å^3
• 极化表面积: 114.42 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: -0.57
• LOG S: -2.67
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 3