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

• ChemBase编号: 375029
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nc(nc(c2)CC)C)CCC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H26N6/c1-3-19-12-20(25-16(2)24-19)26-10-5-7-18(15-26)21-23-9-11-27(21)14-17-6-4-8-22-13-17/h4,6,8-9,11-13,18H,3,5,7,10,14-15H2,1-2H3
• InChIKey: CTVHWJNMEFEHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-2-methyl-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): 0.8993092
• LogD (pH = 7.4): 3.1621327
• Log P: 3.3769224
• 摩尔折射率: 107.6973 cm^3
• 极化性: 40.308044 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