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

• ChemBase编号: 464414
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-12-16(25-11-20-12)10-22(9-14-6-4-3-5-7-14)18(24)15-8-19-13(2)21-17(15)23/h3-8,11H,9-10H2,1-2H3,(H,19,21,23)
• InChIKey: LRDXZCOWTOLPBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1808126
• 摩尔折射率: 97.3221 cm^3
• 极化性: 36.180195 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
• Acid pKa: 10.931625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1805363
• LogD (pH = 7.4): 3.1806848

Provided by Chembridge

• Log P: 0.84
• LOG S: -2.5
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1