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

• ChemBase编号: 561360
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)c2cnc(nc2)OC)CC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC(CC1)n1nnc(c1)CC(C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)8-14-11-23(21-20-14)15-4-6-22(7-5-15)16(24)13-9-18-17(25-3)19-10-13/h9-12,15H,4-8H2,1-3H3
• InChIKey: DCCLSKRMESQYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2891983
• LogD (pH = 7.4): 1.289203
• Log P: 1.2892032
• 摩尔折射率: 105.1527 cm^3
• 极化性: 35.246597 Å^3
• 极化表面积: 86.03 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: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.17
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5