2,4,5-trimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 663884
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H26N6/c1-15-16(2)24-17(3)25-20(15)26-10-5-7-19(14-26)21-23-9-11-27(21)13-18-6-4-8-22-12-18/h4,6,8-9,11-12,19H,5,7,10,13-14H2,1-3H3
• InChIKey: AXTRMJGOVDDHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2,4,5-trimethyl-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2,4,5-trimethyl-6-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8038325
• LogD (pH = 7.4): 3.026038
• Log P: 3.2277594
• 摩尔折射率: 108.1116 cm^3
• 极化性: 40.23175 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.67
• LOG S: -1.97
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4