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

• ChemBase编号: 773469
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)cc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H20N6O2/c1-13-22-17(10-18(26)23-13)14-6-8-24(9-7-14)19(27)15-2-4-16(5-3-15)25-11-20-21-12-25/h2-5,10-12,14H,6-9H2,1H3,(H,22,23,26)
• InChIKey: GXNNSLHZRRZOKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1589493
• LogD (pH = 7.4): 1.1590846
• Log P: 1.159097
• 摩尔折射率: 113.0652 cm^3
• 极化性: 38.034992 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: -0.97
• LOG S: -2.34
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3