2-methyl-6-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 337896
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H20N6O2/c1-13-22-17(9-18(26)23-13)15-5-3-7-24(10-15)19(27)14-4-2-6-16(8-14)25-11-20-21-12-25/h2,4,6,8-9,11-12,15H,3,5,7,10H2,1H3,(H,22,23,26)
• InChIKey: SJSWXHQMBITMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3048897
• LogD (pH = 7.4): 1.305024
• Log P: 1.3050367
• 摩尔折射率: 112.9112 cm^3
• 极化性: 38.035255 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.35
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3