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

• ChemBase编号: 535827
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1nc(sc1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H18N4O3S/c1-21(15(23)8-13-9-19-18(25)22(2)17(13)24)10-14-11-26-16(20-14)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,25)
• InChIKey: OPODUKJQNBQOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-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-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(3-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: 10.55802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0180684
• LogD (pH = 7.4): 1.0178803
• Log P: 1.01818
• 摩尔折射率: 107.5055 cm^3
• 极化性: 37.642227 Å^3
• 极化表面积: 82.61 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: 2.17
• LOG S: -3.75
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5