5-[2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 707648
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H19N3O3/c1-10-14(17(23)19-11(2)18-10)7-16(22)20-8-12-5-3-4-6-13(12)15(21)9-20/h3-6,15,21H,7-9H2,1-2H3,(H,18,19,23)
• InChIKey: LCBXNWVYASHNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3014474
• LogD (pH = 7.4): -0.30717158
• Log P: -0.30135885
• 摩尔折射率: 86.5376 cm^3
• 极化性: 32.659298 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.23
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2