4-(pyridin-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 440469
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: c1(nc(c2ccncc2)ccn1)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H17N7/c1-14(15-2-4-17(5-3-15)26-13-21-12-23-26)24-19-22-11-8-18(25-19)16-6-9-20-10-7-16/h2-14H,1H3,(H,22,24,25)
• InChIKey: YRHKPTPQJWFWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-4-yl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine
• 别名: 4-(4-pyridinyl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.199325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5351677
• LogD (pH = 7.4): 2.5567682
• Log P: 2.55705
• 摩尔折射率: 102.0366 cm^3
• 极化性: 39.2211 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5