4-(2,6-dimethylpyridin-3-yl)-N-[3-(1H-imidazol-1-yl)butyl]pyrimidin-2-amine

• ChemBase编号: 859024
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCCC(n1cncc1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCC(n1cncc1)C
• InChI: InChI=1S/C18H22N6/c1-13-4-5-16(15(3)22-13)17-7-9-21-18(23-17)20-8-6-14(2)24-11-10-19-12-24/h4-5,7,9-12,14H,6,8H2,1-3H3,(H,20,21,23)
• InChIKey: HFBFKFDXKVMJBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.699079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64241916
• LogD (pH = 7.4): 1.58633
• Log P: 1.6629049
• 摩尔折射率: 95.8771 cm^3
• 极化性: 36.96587 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6