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

• ChemBase编号: 650052
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)CCn1ccc(=O)[nH]c1=O)CCc1scnc1C
• InChI: InChI=1S/C14H18N4O3S/c1-10-11(22-9-15-10)3-6-17(2)13(20)5-8-18-7-4-12(19)16-14(18)21/h4,7,9H,3,5-6,8H2,1-2H3,(H,16,19,21)
• InChIKey: AZHKOHOCZLJTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34082404
• LogD (pH = 7.4): -0.34233811
• Log P: -0.34047267
• 摩尔折射率: 82.3276 cm^3
• 极化性: 31.053768 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.98
• LOG S: -2.02
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 6