N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 816836
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H15N5O2S2/c1-9-7-12(21)20-15(18-9)17-5-4-16-13(22)10-8-24-14(19-10)11-3-2-6-23-11/h2-3,6-8H,4-5H2,1H3,(H,16,22)(H2,17,18,20,21)
• InChIKey: WCXGATHWSRDFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4001902
• LogD (pH = 7.4): 1.4090153
• Log P: 1.4168179
• 摩尔折射率: 103.6342 cm^3
• 极化性: 34.99247 Å^3
• 极化表面积: 95.48 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: 3
• Log P: 1.06
• LOG S: -2.74
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6