2-ethyl-5-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 444731
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-2-19-24-12-17(13-25-19)21(28)27-10-5-6-16(14-27)20-23-9-11-26(20)15-18-7-3-4-8-22-18/h3-4,7-9,11-13,16H,2,5-6,10,14-15H2,1H3
• InChIKey: RWYBNQXLMBTJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9842952
• LogD (pH = 7.4): 1.7274953
• Log P: 1.7553722
• 摩尔折射率: 106.7133 cm^3
• 极化性: 40.330055 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -1.71
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5