(1-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 655492
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)c2nc(nc(c2)CC(C)C)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)8-14-9-17(20-13(3)19-14)18(26)23-6-4-16(5-7-23)24-10-15(11-25)21-22-24/h9-10,12,16,25H,4-8,11H2,1-3H3
• InChIKey: VJOKJYAVUXTFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{1-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8341587
• LogD (pH = 7.4): 0.8342191
• Log P: 0.83422
• 摩尔折射率: 109.2896 cm^3
• 极化性: 36.940445 Å^3
• 极化表面积: 97.03 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: 1
• Log P: -0.69
• LOG S: -2.53
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5