N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 481962
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1nc(nc(c1)O)C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-12(22-8-7-14-5-3-4-6-15(14)11-22)18(24)19-10-16-9-17(23)21-13(2)20-16/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: DXVKKRWRTWAUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.942437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6655555
• LogD (pH = 7.4): 2.076321
• Log P: 2.2428162
• 摩尔折射率: 92.8812 cm^3
• 极化性: 35.319008 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.94
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4