4-(2,6-dimethylpyridin-3-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 568186
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N6/c1-13-5-6-16(14(2)23-13)17-7-8-22-19(24-17)25-11-3-4-15(12-25)18-20-9-10-21-18/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,21)
• InChIKey: YKRBKRZFPAJPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine
• 别名: 4-(2,6-dimethyl-3-pyridinyl)-2-[3-(1H-imidazol-2-yl)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.471775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88829345
• LogD (pH = 7.4): 2.1797473
• Log P: 2.3449132
• 摩尔折射率: 97.9249 cm^3
• 极化性: 38.07819 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.83
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3