N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 346398
• 分子式: C15H14N6O2S
• 平均质量: 342.37566
• 单一同位素质量: 342.08989472
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(nc(nc1)C)O)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC(c1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C15H14N6O2S/c1-8-17-7-10(12(22)18-8)13(23)19-11(9-5-3-2-4-6-9)14-20-21-15(16)24-14/h2-7,11H,1H3,(H2,16,21)(H,19,23)(H,17,18,22)
• InChIKey: KKGUBSPVOYOVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.928563
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7937819
• LogD (pH = 7.4): 1.7936645
• Log P: 1.7937894
• 摩尔折射率: 91.4186 cm^3
• 极化性: 32.92466 Å^3
• 极化表面积: 126.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.95
• 极化表面积: 126.91 Å^2
• 可自由旋转的化学键: 4