3-(4-methylphenyl)-N-{2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase编号: 720181
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: N1(C(=O)CSc2ncccn2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)CSc1ncccn1)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H26N4O2S/c1-18-3-5-19(6-4-18)7-10-23(30)28-22-9-8-20-11-14-29(16-21(20)15-22)24(31)17-32-25-26-12-2-13-27-25/h2-6,8-9,12-13,15H,7,10-11,14,16-17H2,1H3,(H,28,30)
• InChIKey: FEFTVRUXUQJVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-N-{2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC传统名: 3-(4-methylphenyl)-N-{2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• 别名: 3-(4-methylphenyl)-N-{2-[(2-pyrimidinylthio)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.081982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.958135
• LogD (pH = 7.4): 3.9581985
• Log P: 3.9581995
• 摩尔折射率: 130.4243 cm^3
• 极化性: 48.971745 Å^3
• 极化表面积: 75.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.71
• 极化表面积: 75.19 Å^2