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

• ChemBase编号: 767138
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc(ncc1CC)C)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C21H26N6/c1-3-17-14-24-16(2)25-21(17)26-11-7-18(8-12-26)20-23-10-13-27(20)15-19-6-4-5-9-22-19/h4-6,9-10,13-14,18H,3,7-8,11-12,15H2,1-2H3
• InChIKey: QYEGRAQHCKJNRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.6814147
• LogD (pH = 7.4): 3.3105962
• Log P: 3.4604416
• 摩尔折射率: 107.7529 cm^3
• 极化性: 40.31073 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
• 质子受体: 5

Provided by Chembridge

• 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
• 质子受体: 4