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

• ChemBase编号: 583239
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(ncc1)C1CCN(c2nc(nc(c2)CC)C)CC1)Cc1ncccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H26N6/c1-3-18-14-20(25-16(2)24-18)26-11-7-17(8-12-26)21-23-10-13-27(21)15-19-6-4-5-9-22-19/h4-6,9-10,13-14,17H,3,7-8,11-12,15H2,1-2H3
• InChIKey: ZNHIDAOQDDNYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-2-methyl-6-{4-[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): 0.9379208
• LogD (pH = 7.4): 3.1532137
• Log P: 3.3900933
• 摩尔折射率: 107.3291 cm^3
• 极化性: 40.309338 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: 1.71
• LOG S: -2.0
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5