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

• ChemBase编号: 577107
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C15H20N6O/c1-3-13-16-8-12(9-17-13)15(22)21-6-4-11(5-7-21)14-19-18-10-20(14)2/h8-11H,3-7H2,1-2H3
• InChIKey: UFOZLDQDZILTIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15346922
• LogD (pH = 7.4): -0.15329729
• Log P: -0.1532951
• 摩尔折射率: 85.15 cm^3
• 极化性: 30.788744 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.1
• LOG S: -1.76
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3