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

• ChemBase编号: 338451
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7/c1-14-10-17(24-19(20)23-14)25-8-3-5-16(13-25)18-22-7-9-26(18)12-15-4-2-6-21-11-15/h2,4,6-7,9-11,16H,3,5,8,12-13H2,1H3,(H2,20,23,24)
• InChIKey: GMBLSMQGTXKKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{3-[1-(3-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): -1.0323087
• LogD (pH = 7.4): 1.0841814
• Log P: 1.8941482
• 摩尔折射率: 103.0924 cm^3
• 极化性: 37.843857 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