4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 373923
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(nc(cc1N1CC(Cn2cncc2)CCC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C16H24N6/c1-13-9-15(19-16(18-13)20(2)3)22-7-4-5-14(11-22)10-21-8-6-17-12-21/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3
• InChIKey: DEFHNUSQYDLWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20300041
• LogD (pH = 7.4): 1.5403231
• Log P: 2.087683
• 摩尔折射率: 90.5222 cm^3
• 极化性: 32.9095 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4