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

• ChemBase编号: 851464
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C17H17N5O2S/c1-11-15(25-10-20-11)5-8-22(2)17-19-7-4-13(21-17)14-9-12(16(23)24)3-6-18-14/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,23,24)
• InChIKey: VEIYTDWWNKSXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7771525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7491376
• LogD (pH = 7.4): -0.7063187
• Log P: 2.036802
• 摩尔折射率: 95.6504 cm^3
• 极化性: 36.653236 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.93
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 6