N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 817915
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H18N4O2S/c1-12-19-9-14(17(24)20-12)8-16(23)22(2)10-15-11-25-18(21-15)13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3,(H,19,20,24)
• InChIKey: HZCLFYSOOHJNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1405094
• LogD (pH = 7.4): 1.1351305
• Log P: 1.140711
• 摩尔折射率: 105.9892 cm^3
• 极化性: 37.133377 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5