1-[2-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 769756
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(n2ncnc2)cccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H21N7O/c26-15-5-3-9-24(11-15)17-7-8-20-18(23-17)21-10-14-4-1-2-6-16(14)25-13-19-12-22-25/h1-2,4,6-8,12-13,15,26H,3,5,9-11H2,(H,20,21,23)
• InChIKey: NFCVVPOMQWXKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-({[2-(1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-(2-{[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.492342
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.58264047
• LogD (pH = 7.4): 1.6495634
• Log P: 1.8030355
• 摩尔折射率: 103.2561 cm^3
• 极化性: 37.542286 Å^3
• 极化表面积: 91.99 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: 2.15
• LOG S: -3.6
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 5