6-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 763630
• 分子式: C16H22ClN5OS
• 平均质量: 367.89678
• 单一同位素质量: 367.12335903
• SMILES: n1c(sc(c1Cl)CN1CCC(c2nc(nc(c2)O)C)CC1)N(C)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C16H22ClN5OS/c1-10-18-12(8-14(23)19-10)11-4-6-22(7-5-11)9-13-15(17)20-16(24-13)21(2)3/h8,11H,4-7,9H2,1-3H3,(H,18,19,23)
• InChIKey: QKPQPPWUPIMPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.693517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9300263
• LogD (pH = 7.4): 3.4913993
• Log P: 3.757984
• 摩尔折射率: 99.332 cm^3
• 极化性: 36.872734 Å^3
• 极化表面积: 65.38 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: -0.31
• LOG S: -0.61
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4