2-ethyl-5-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 791060
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)n1nnc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N6O/c1-3-20-22-12-17(13-23-20)21(28)26-10-8-18(9-11-26)27-14-19(24-25-27)16-6-4-15(2)5-7-16/h4-7,12-14,18H,3,8-11H2,1-2H3
• InChIKey: MWPQAHXSENDUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-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): 2.6637914
• LogD (pH = 7.4): 2.6638043
• Log P: 2.6638045
• 摩尔折射率: 119.4322 cm^3
• 极化性: 41.700996 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4