N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 581434
• 分子式: C15H15N7O2S
• 平均质量: 357.3903
• 单一同位素质量: 357.10079376
• SMILES: n1c(c(C(=O)NCCCc2sc(nn2)N)cnc1c1cnccc1)O
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C15H15N7O2S/c16-15-22-21-11(25-15)4-2-6-18-13(23)10-8-19-12(20-14(10)24)9-3-1-5-17-7-9/h1,3,5,7-8H,2,4,6H2,(H2,16,22)(H,18,23)(H,19,20,24)
• InChIKey: WPERARLIMMJOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.752088
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.9599023
• LogD (pH = 7.4): 0.96759886
• Log P: 0.9678891
• 摩尔折射率: 105.1449 cm^3
• 极化性: 34.6276 Å^3
• 极化表面积: 139.8 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: 3
• Log P: 0.37
• LOG S: -2.12
• 极化表面积: 139.8 Å^2
• 可自由旋转的化学键: 6