5-{2-[4-(dimethylamino)-2-methyl-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: 362442
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N6O3/c1-9-12(16(25)21-17(26)18-9)7-14(24)23-6-5-11-13(8-23)19-10(2)20-15(11)22(3)4/h5-8H2,1-4H3,(H2,18,21,25,26)
• InChIKey: KPKALAFWLOEXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13405362
• LogD (pH = 7.4): 0.05637576
• Log P: 0.06070784
• 摩尔折射率: 97.4583 cm^3
• 极化性: 35.550587 Å^3
• 极化表面积: 107.53 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: 0.51
• LOG S: -2.25
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3