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

• ChemBase编号: 644363
• 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)N(Cc2nc(on2)C2CC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C16H16N6O3S/c1-8-18-11(7-26-8)13-17-5-10(14(23)20-13)16(24)22(2)6-12-19-15(25-21-12)9-3-4-9/h5,7,9H,3-4,6H2,1-2H3,(H,17,20,23)
• InChIKey: UUXIDIYNSPLYMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.45

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.58138
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7679288
• LogD (pH = 7.4): 2.7676544
• Log P: 2.7679322
• 摩尔折射率: 105.156 cm^3
• 极化性: 35.082108 Å^3
• 极化表面积: 118.13 Å^2