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

• ChemBase编号: 571698
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)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)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H20N6O4/c1-8-10(14(25)20-16(26)17-8)6-12(23)22-5-4-9-11(7-22)18-15(21(2)3)19-13(9)24/h4-7H2,1-3H3,(H,18,19,24)(H2,17,20,25,26)
• InChIKey: KDVUCHMBQBLVDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.958187
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1711252
• LogD (pH = 7.4): -2.154121
• Log P: -2.1430514
• 摩尔折射率: 93.9723 cm^3
• 极化性: 34.388485 Å^3
• 极化表面积: 123.21 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: 3
• Log P: -0.17
• LOG S: -2.99
• 极化表面积: 135.02 Å^2
• 可自由旋转的化学键: 3