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

• ChemBase编号: 443425
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(c(nc(nc1)c1sccc1)O)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccs1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H17N5O3S/c1-22(7-6-13-19-16(25-21-13)10-4-5-10)17(24)11-9-18-14(20-15(11)23)12-3-2-8-26-12/h2-3,8-10H,4-7H2,1H3,(H,18,20,23)
• InChIKey: INIGHPZWMFBNJD-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-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-N-methyl-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.670651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4190483
• LogD (pH = 7.4): 3.4188251
• Log P: 3.4190514
• 摩尔折射率: 107.4682 cm^3
• 极化性: 35.985386 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.2
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6