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

• ChemBase编号: 732585
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(nc(ccn1)NC)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C14H20N6/c1-15-13-4-5-17-14(18-13)20-7-2-3-12(10-20)9-19-8-6-16-11-19/h4-6,8,11-12H,2-3,7,9-10H2,1H3,(H,15,17,18)
• InChIKey: MLXZHABYIYWUJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.4394463
• LogD (pH = 7.4): 1.0939354
• Log P: 1.321047
• 摩尔折射率: 81.6959 cm^3
• 极化性: 29.308483 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.88
• LOG S: -2.79
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1