N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 468746
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCc2nc(on2)C2CC2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H16N6O3S/c1-8-19-11(7-26-8)13-18-6-10(15(24)21-13)14(23)17-5-4-12-20-16(25-22-12)9-2-3-9/h6-7,9H,2-5H2,1H3,(H,17,23)(H,18,21,24)
• InChIKey: IXWYWFQHJBDMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.593965
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7231224
• LogD (pH = 7.4): 2.722856
• Log P: 2.7231257
• 摩尔折射率: 104.9587 cm^3
• 极化性: 35.083088 Å^3
• 极化表面积: 126.92 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: 8
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.24
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 6