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

• ChemBase编号: 561617
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H30N6/c1-3-6-17-15-24-16(2)25-22(17)28-13-10-18(11-14-28)23-12-9-21-26-19-7-4-5-8-20(19)27-21/h4-5,7-8,15,18,23H,3,6,9-14H2,1-2H3,(H,26,27)
• InChIKey: VLVPMXROSJHHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5525506
• LogD (pH = 7.4): 1.3905958
• Log P: 3.759486
• 摩尔折射率: 114.0379 cm^3
• 极化性: 44.43342 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.73
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7