6-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 548107
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(C(=O)N2CCC(c3cc(ncn3)O)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C18H23N5O2S/c24-16-9-14(20-12-21-16)13-3-7-23(8-4-13)18(25)15-10-19-17(26-15)11-22-5-1-2-6-22/h9-10,12-13H,1-8,11H2,(H,20,21,24)
• InChIKey: PYQSSEZFOKMKTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19812468
• LogD (pH = 7.4): 1.1980919
• Log P: 1.2512853
• 摩尔折射率: 100.6794 cm^3
• 极化性: 37.904808 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.56
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4