N-phenyl-5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 626042
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H22N8O/c28-18(16-12-21-19(22-13-16)24-17-4-2-1-3-5-17)26-9-6-25(7-10-26)8-11-27-15-20-14-23-27/h1-5,12-15H,6-11H2,(H,21,22,24)
• InChIKey: LAUJYEIKGXKUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N-phenyl-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.810745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0469829
• LogD (pH = 7.4): 0.82775086
• Log P: 0.85662055
• 摩尔折射率: 118.2429 cm^3
• 极化性: 39.415363 Å^3
• 极化表面积: 92.07 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: -0.72
• LOG S: -2.65
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6