1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 614113
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(nc2c(n1C)cccc2)CNC1CCN(c2nc(ncc2CC)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H28N6/c1-4-16-13-22-15(2)24-21(16)27-11-9-17(10-12-27)23-14-20-25-18-7-5-6-8-19(18)26(20)3/h5-8,13,17,23H,4,9-12,14H2,1-3H3
• InChIKey: FFXOCHBDQRIFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0071927914
• LogD (pH = 7.4): 2.3800647
• Log P: 3.3840535
• 摩尔折射率: 109.6342 cm^3
• 极化性: 42.585526 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.45
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5