2-methyl-6-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 386677
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(ncc(s1)CN1CC(c2nc(nc(c2)O)C)CCC1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-14-22-18(10-19(25)23-14)16-8-5-9-24(12-16)13-17-11-21-20(26-17)15-6-3-2-4-7-15/h2-4,6-7,10-11,16H,5,8-9,12-13H2,1H3,(H,22,23,25)
• InChIKey: HGHKFVFHVMLLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.673172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5633794
• LogD (pH = 7.4): 3.3534129
• Log P: 4.207456
• 摩尔折射率: 114.5116 cm^3
• 极化性: 40.320652 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.75
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4