N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 704075
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C19H24N4O3/c1-21-11-14-7-5-4-6-13(14)8-16(21)12-22(2)17(24)9-15-10-20-19(26)23(3)18(15)25/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: UEARTZVLRGTCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.559021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9905157
• LogD (pH = 7.4): -0.24227527
• Log P: 0.37144518
• 摩尔折射率: 98.7166 cm^3
• 极化性: 37.731003 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: 1.25
• LOG S: -2.87
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4