N-[cyclopropyl(4-methoxyphenyl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 426081
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C18H17N3O3S/c1-24-13-6-4-12(5-7-13)16(11-2-3-11)20-17(23)14-10-15(22)19-18-21(14)8-9-25-18/h4-11,16H,2-3H2,1H3,(H,20,23)
• InChIKey: KSWVKVQEYCGJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.574924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0360162
• LogD (pH = 7.4): 2.0360165
• Log P: 2.0360167
• 摩尔折射率: 96.7255 cm^3
• 极化性: 36.68558 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5