N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 364241
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C15H20N4O2S/c1-8-13(9(2)18-15(21)17-8)14(20)16-7-6-12-19-10-4-3-5-11(10)22-12/h8H,3-7H2,1-2H3,(H,16,20)(H2,17,18,21)
• InChIKey: WDMKLECWVLRSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.623091
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.26002476
• LogD (pH = 7.4): 0.26080897
• Log P: 0.2608213
• 摩尔折射率: 85.014 cm^3
• 极化性: 31.962963 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.24
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4