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

• ChemBase编号: 389254
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-12-8-22(18(25)20-16(12)24)10-15(23)21(2)9-14-11-26-17(19-14)13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,20,24,25)
• InChIKey: HCRVAKPFGBMNBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3717151
• LogD (pH = 7.4): 1.3707614
• Log P: 1.3718364
• 摩尔折射率: 107.3237 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: 1.63
• LOG S: -3.29
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5