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

• ChemBase编号: 726020
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nnn(c1)C1CCN(c2nc(ncc2CC)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H29N7O/c1-3-16-13-21-15(2)22-19(16)25-11-7-17(8-12-25)27-14-18(23-24-27)20(28)26-9-5-4-6-10-26/h13-14,17H,3-12H2,1-2H3
• InChIKey: ZUAWDMBLEGGKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{4-[4-(piperidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7572145
• LogD (pH = 7.4): 2.3824546
• Log P: 2.4022114
• 摩尔折射率: 121.1542 cm^3
• 极化性: 40.321278 Å^3
• 极化表面积: 80.04 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: 0.39
• LOG S: -2.33
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4