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

• ChemBase编号: 693936
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c1-12-6-7-15(25-12)11-22(10-14-5-3-4-8-19-14)18(24)16-9-20-13(2)21-17(16)23/h3-9H,10-11H2,1-2H3,(H,20,21,23)
• InChIKey: MIWINOJLKIWDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.93036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.744251
• LogD (pH = 7.4): 3.761665
• Log P: 3.7620199
• 摩尔折射率: 97.0052 cm^3
• 极化性: 36.161915 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.18
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5