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

• ChemBase编号: 683183
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCc2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H30N6/c1-4-6-19-24-16(3)13-21(26-19)28-11-9-17(10-12-28)23-14-20-25-18-8-5-7-15(2)22(18)27-20/h5,7-8,13,17,23H,4,6,9-12,14H2,1-3H3,(H,25,27)
• InChIKey: RSWGSGRTMHKRCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.998027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.027634487
• LogD (pH = 7.4): 2.9153068
• Log P: 3.9981642
• 摩尔折射率: 113.9559 cm^3
• 极化性: 44.432648 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 3.51
• LOG S: -3.95
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6