1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 577256
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(NCc2nc[nH]c2C)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C21H27N7/c1-14-4-5-18(15(2)26-14)19-6-9-22-21(27-19)28-10-7-17(8-11-28)23-12-20-16(3)24-13-25-20/h4-6,9,13,17,23H,7-8,10-12H2,1-3H3,(H,24,25)
• InChIKey: UWVQAQQCCHDMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.3246155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.68423
• LogD (pH = 7.4): 0.22177559
• Log P: 1.4455035
• 摩尔折射率: 111.2385 cm^3
• 极化性: 43.289673 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.06
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5