N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 395794
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(on1)CNC(=O)C(N1Cc2c(CC1)cccc2)C)c1ncccn1
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c1-13(25-10-7-14-5-2-3-6-15(14)12-25)19(26)22-11-16-23-18(24-27-16)17-20-8-4-9-21-17/h2-6,8-9,13H,7,10-12H2,1H3,(H,22,26)
• InChIKey: XRHLDAAIUPSPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.418405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97553664
• LogD (pH = 7.4): 2.1780472
• Log P: 2.270275
• 摩尔折射率: 122.1137 cm^3
• 极化性: 37.710247 Å^3

Provided by Chembridge

• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.78