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

• ChemBase编号: 670173
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N4O3S/c1-11-14(16(24)21-18(25)19-11)8-15(23)22(2)9-13-10-26-17(20-13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H2,19,21,24,25)
• InChIKey: JTOICKUFKZQBME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99645317
• LogD (pH = 7.4): 0.99533254
• Log P: 0.99657667
• 摩尔折射率: 108.4279 cm^3
• 极化性: 37.642227 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 5