2-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 657022
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H26N4O/c22-20(26)19-10-17-8-4-5-9-18(17)14-25(19)13-15-11-23-21(24-12-15)16-6-2-1-3-7-16/h4-5,8-9,11-12,16,19H,1-3,6-7,10,13-14H2,(H2,22,26)
• InChIKey: HWHAQRDYZKRUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.41984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.643188
• LogD (pH = 7.4): 3.11626
• Log P: 3.127325
• 摩尔折射率: 102.6659 cm^3
• 极化性: 39.583946 Å^3
• 极化表面积: 72.11 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: 1.75
• LOG S: -3.25
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4