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

• ChemBase编号: 388934
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCCc1c(ncs1)C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCCc1scnc1C
• InChI: InChI=1S/C14H18N4O3S/c1-9-11(22-8-17-9)4-3-5-15-12(19)6-10-7-16-14(21)18(2)13(10)20/h7-8H,3-6H2,1-2H3,(H,15,19)(H,16,21)
• InChIKey: XBYLDPRHZPWUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.559275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3150387
• LogD (pH = 7.4): -0.31500039
• Log P: -0.31469873
• 摩尔折射率: 81.915 cm^3
• 极化性: 31.053785 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.16
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6