2-(2-{[(2,4,5-trifluorophenyl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 380198
• 分子式: C17H11F3N4O2
• 平均质量: 360.2900496
• 单一同位素质量: 360.08341027
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1c(cc(c(c1)F)F)F
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C17H11F3N4O2/c18-11-7-13(20)12(19)5-10(11)8-23-17-22-4-2-14(24-17)15-6-9(16(25)26)1-3-21-15/h1-7H,8H2,(H,25,26)(H,22,23,24)
• InChIKey: NZUWMQRZEGVINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6687307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3051786
• LogD (pH = 7.4): -0.13433172
• Log P: 2.8714936
• 摩尔折射率: 87.6154 cm^3
• 极化性: 32.645588 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.03
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5