N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 415732
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N(Cc2nc3c([nH]2)cccc3)C)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H30N6/c1-4-7-17-14-22(24-16(2)23-17)28-12-10-18(11-13-28)27(3)15-21-25-19-8-5-6-9-20(19)26-21/h5-6,8-9,14,18H,4,7,10-13,15H2,1-3H3,(H,25,26)
• InChIKey: WGHKGTAIZYQSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.480615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07203214
• LogD (pH = 7.4): 3.060361
• Log P: 3.9063132
• 摩尔折射率: 114.2094 cm^3
• 极化性: 44.5123 Å^3
• 极化表面积: 60.94 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: 3.54
• LOG S: -3.98
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6