N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 504275
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C12H15N5O3S/c1-3-13-12-16-6(2)8(21-12)10(19)14-4-7-5-15-11(20)17-9(7)18/h5H,3-4H2,1-2H3,(H,13,16)(H,14,19)(H2,15,17,18,20)
• InChIKey: FHHJJYSRCCYJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.669124
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.73815316
• LogD (pH = 7.4): -0.74024045
• Log P: -0.737934
• 摩尔折射率: 77.8726 cm^3
• 极化性: 28.38848 Å^3
• 极化表面积: 112.22 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: 4
• Log P: -0.15
• LOG S: -2.64
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 5