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

• ChemBase编号: 677408
• 分子式: C15H13N5O2S
• 平均质量: 327.36102
• 单一同位素质量: 327.07899568
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1ncsc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1cscn1
• InChI: InChI=1S/C15H13N5O2S/c21-14(22)10-1-4-16-13(7-10)12-3-6-18-15(20-12)17-5-2-11-8-23-9-19-11/h1,3-4,6-9H,2,5H2,(H,21,22)(H,17,18,20)
• InChIKey: PZDVPAQBCKORIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7133057
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.13826296
• LogD (pH = 7.4): -1.5823702
• Log P: 1.3067302
• 摩尔折射率: 86.3518 cm^3
• 极化性: 33.061123 Å^3
• 极化表面积: 100.89 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: 2
• Log P: 1.04
• LOG S: -2.48
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6