N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 523872
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(c(C(=O)NCc2sc(nc2C)C)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C18H18N4O2S/c1-10-5-4-6-13(7-10)16-19-8-14(18(24)22-16)17(23)20-9-15-11(2)21-12(3)25-15/h4-8H,9H2,1-3H3,(H,20,23)(H,19,22,24)
• InChIKey: VAIVKULVAUESPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.783884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.798766
• LogD (pH = 7.4): 3.8002026
• Log P: 3.8003974
• 摩尔折射率: 108.0814 cm^3
• 极化性: 36.76616 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 3.19
• LOG S: -4.51
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4