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

• ChemBase编号: 707399
• 分子式: C15H14N6O2S
• 平均质量: 342.37566
• 单一同位素质量: 342.08989472
• SMILES: n1nc(sc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H14N6O2S/c1-2-12-20-21-13(24-12)8-18-15-17-6-4-10(19-15)11-7-9(14(22)23)3-5-16-11/h3-7H,2,8H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: RNGZREQVXOLMQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6648939
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.45114917
• LogD (pH = 7.4): -1.8906555
• Log P: 1.1242989
• 摩尔折射率: 90.692 cm^3
• 极化性: 34.065132 Å^3
• 极化表面积: 113.78 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: 2
• Log P: 1.11
• LOG S: -2.64
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 6