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

• ChemBase编号: 391463
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C14H16N4O2S/c1-8-16-7-9(14(20)17-8)13(19)15-6-5-12-18-10-3-2-4-11(10)21-12/h7H,2-6H2,1H3,(H,15,19)(H,16,17,20)
• InChIKey: SFAFYDNOHUVRIV-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-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.283948
• LogD (pH = 7.4): 2.2846267
• Log P: 2.2847564
• 摩尔折射率: 79.8591 cm^3
• 极化性: 29.528677 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.9
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4