2-(2-{[2-(phenylsulfanyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 687420
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCSc1ccccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCSc1ccccc1
• InChI: InChI=1S/C18H16N4O2S/c23-17(24)13-6-8-19-16(12-13)15-7-9-20-18(22-15)21-10-11-25-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,23,24)(H,20,21,22)
• InChIKey: WSPJULPHDLVTQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6758463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3229163
• LogD (pH = 7.4): -0.11660098
• Log P: 2.8721879
• 摩尔折射率: 99.4047 cm^3
• 极化性: 38.386127 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.43
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7