N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 654481
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(N2CCC(NCC3N(Cc4c(C3)cccc4)C)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C23H33N5/c1-3-6-19-14-24-17-26-23(19)28-11-9-21(10-12-28)25-15-22-13-18-7-4-5-8-20(18)16-27(22)2/h4-5,7-8,14,17,21-22,25H,3,6,9-13,15-16H2,1-2H3
• InChIKey: CLWHMBCQANPDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30431402
• LogD (pH = 7.4): 1.1959363
• Log P: 3.641327
• 摩尔折射率: 117.4755 cm^3
• 极化性: 44.67056 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.76
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6