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

• ChemBase编号: 853428
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(ncc(s1)CN1CCC(c2nc(nc(c2)O)C)CC1)N1CCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H25N5OS/c1-13-20-16(10-17(24)21-13)14-4-8-22(9-5-14)12-15-11-19-18(25-15)23-6-2-3-7-23/h10-11,14H,2-9,12H2,1H3,(H,20,21,24)
• InChIKey: SWUQTPHQZSDJQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81988513
• LogD (pH = 7.4): 2.5916789
• Log P: 3.2754695
• 摩尔折射率: 101.0069 cm^3
• 极化性: 37.836033 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: -0.7
• LOG S: -0.21
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4