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

• ChemBase编号: 331690
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnc(nc2)C(C)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)17-19-9-15(10-20-17)18(26)23-6-3-14(4-7-23)11-24-12-16(5-8-25)21-22-24/h9-10,12-14,25H,3-8,11H2,1-2H3
• InChIKey: ZDBHMXOJMBRUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2-isopropylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-[1-({1-[(2-isopropylpyrimidin-5-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6739232
• LogD (pH = 7.4): 0.67393523
• Log P: 0.67393535
• 摩尔折射率: 110.0124 cm^3
• 极化性: 36.863983 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.18
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6