4-methyl-6-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 637075
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(N2CC(c3n(ccn3)C)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C14H20N6/c1-10-8-12(18-14(15)17-10)20-6-3-4-11(9-20)13-16-5-7-19(13)2/h5,7-8,11H,3-4,6,9H2,1-2H3,(H2,15,17,18)
• InChIKey: BSTNRANYZIAVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(1-methylimidazol-2-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.02175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3889855
• LogD (pH = 7.4): 0.5662068
• Log P: 1.3873475
• 摩尔折射率: 80.6367 cm^3
• 极化性: 29.154287 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.84
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2