2-ethyl-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 565268
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(nc2)CC)CC1)Cc1cnccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-2-19-24-13-18(14-25-19)21(28)26-9-5-17(6-10-26)20-23-8-11-27(20)15-16-4-3-7-22-12-16/h3-4,7-8,11-14,17H,2,5-6,9-10,15H2,1H3
• InChIKey: MFZNNRLUSKOLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[1-(pyridin-3-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): 0.58789563
• LogD (pH = 7.4): 1.4188899
• Log P: 1.450322
• 摩尔折射率: 107.3895 cm^3
• 极化性: 40.329277 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: -0.33
• LOG S: -1.67
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5