4-hydroxy-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 567250
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H18N4O3S/c1-12-4-5-14(26-12)11-22(7-8-23)18(25)15-10-20-16(21-17(15)24)13-3-2-6-19-9-13/h2-6,9-10,23H,7-8,11H2,1H3,(H,20,21,24)
• InChIKey: JXCKGRHTUXTKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.736209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0204878
• LogD (pH = 7.4): 3.0281656
• Log P: 3.0284631
• 摩尔折射率: 109.9938 cm^3
• 极化性: 37.55488 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.66
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6