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

• ChemBase编号: 356340
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H22N6O/c26-16-7-4-10-25(13-16)17-8-9-20-19(23-17)21-11-15-12-22-24-18(15)14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16,26H,4,7,10-11,13H2,(H,22,24)(H,20,21,23)
• InChIKey: VRWFNWFWXFTKQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1624775
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5208313
• LogD (pH = 7.4): 2.587692
• Log P: 2.7409964
• 摩尔折射率: 104.1719 cm^3
• 极化性: 39.10015 Å^3
• 极化表面积: 89.96 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: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.88
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5