2-(2-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 351927
• 分子式: C15H15N7O2S
• 平均质量: 357.3903
• 单一同位素质量: 357.10079376
• SMILES: s1c(nnc1CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H15N7O2S/c16-14-22-21-12(25-14)2-1-5-18-15-19-7-4-10(20-15)11-8-9(13(23)24)3-6-17-11/h3-4,6-8H,1-2,5H2,(H2,16,22)(H,23,24)(H,18,19,20)
• InChIKey: VTIQVORHILCFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6789112
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.8936389
• LogD (pH = 7.4): -2.3331497
• Log P: 0.6447621
• 摩尔折射率: 95.2525 cm^3
• 极化性: 35.21482 Å^3
• 极化表面积: 139.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.47
• 极化表面积: 139.8 Å^2
• 可自由旋转的化学键: 7