4-methyl-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 843153
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(nc(c2)C)N)CC1)Cc1ncccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-14-12-17(25-20(21)24-14)19(28)26-9-5-15(6-10-26)18-23-8-11-27(18)13-16-4-2-3-7-22-16/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H2,21,24,25)
• InChIKey: CFZIJJYRIZYKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: 4-methyl-6-({4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.177744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.045887373
• LogD (pH = 7.4): 0.77213997
• Log P: 0.801054
• 摩尔折射率: 106.4819 cm^3
• 极化性: 39.64303 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.98
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4