2-{6-[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 706244
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc2c([nH]1)cccc2)C1N(c2nc(nc(c2)CCN)C)CCCC1
• Canonical SMILES: NCCc1nc(C)nc(c1)N1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6/c1-13-21-14(9-10-20)12-18(22-13)25-11-5-4-8-17(25)19-23-15-6-2-3-7-16(15)24-19/h2-3,6-7,12,17H,4-5,8-11,20H2,1H3,(H,23,24)
• InChIKey: LKLBEIWJYGJEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 11.398242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37062314
• LogD (pH = 7.4): 0.91417503
• Log P: 2.9021149
• 摩尔折射率: 99.4768 cm^3
• 极化性: 38.975086 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.84
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4