1,3-dimethyl-2,6-dioxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 462482
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(CN1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: CC(NC(=O)c1cc(=O)n(c(=O)n1C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-13(11-23-9-8-14-6-4-5-7-15(14)12-23)20-18(25)16-10-17(24)22(3)19(26)21(16)2/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,25)
• InChIKey: QQYUPHPEWUGHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.149609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6132952
• LogD (pH = 7.4): 0.1487033
• Log P: 0.83600223
• 摩尔折射率: 100.147 cm^3
• 极化性: 37.656494 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 4