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

• ChemBase编号: 439342
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ncccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H23N7/c1-14-11-17(24-19(20)23-14)25-9-4-5-15(12-25)18-22-8-10-26(18)13-16-6-2-3-7-21-16/h2-3,6-8,10-11,15H,4-5,9,12-13H2,1H3,(H2,20,23,24)
• InChIKey: TXIZSBACDPVWNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.02175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8792453
• LogD (pH = 7.4): 1.1691262
• Log P: 1.97562
• 摩尔折射率: 102.5702 cm^3
• 极化性: 37.844734 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.34
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4