2-{2-methyl-6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 822608
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(nc(nc(c1)CCN)C)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H31N5/c1-15-20-17(7-8-19)12-18(21-15)23-11-5-6-16(14-23)13-22-9-3-2-4-10-22/h12,16H,2-11,13-14,19H2,1H3
• InChIKey: AOPUZHPSSQYRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.669406
• LogD (pH = 7.4): -2.206005
• Log P: 2.1685948
• 摩尔折射率: 97.0517 cm^3
• 极化性: 36.90098 Å^3
• 极化表面积: 58.28 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: 1.47
• LOG S: -1.76
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5