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

• ChemBase编号: 507527
• 分子式: C16H22ClN5OS
• 平均质量: 367.89678
• 单一同位素质量: 367.12335903
• SMILES: n1c(sc(c1Cl)CN1CC(c2nc(nc(c2)O)C)CCC1)N(C)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C16H22ClN5OS/c1-10-18-12(7-14(23)19-10)11-5-4-6-22(8-11)9-13-15(17)20-16(24-13)21(2)3/h7,11H,4-6,8-9H2,1-3H3,(H,18,19,23)
• InChIKey: NUXLTCYZEMNAPH-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-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0885227
• LogD (pH = 7.4): 3.643222
• Log P: 3.9039235
• 摩尔折射率: 99.178 cm^3
• 极化性: 36.872364 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: 0.11
• LOG S: -0.97
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4