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

• ChemBase编号: 572532
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nc(nc(c2)CC)C)CCC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H26N6/c1-3-18-13-20(25-16(2)24-18)26-11-6-7-17(14-26)21-23-10-12-27(21)15-19-8-4-5-9-22-19/h4-5,8-10,12-13,17H,3,6-7,11,14-15H2,1-2H3
• InChIKey: JZLDWRJCRRUXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-2-methyl-6-{3-[1-(2-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): 1.1253922
• LogD (pH = 7.4): 3.3247185
• Log P: 3.536033
• 摩尔折射率: 107.1751 cm^3
• 极化性: 40.30893 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.03
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5