4-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 740314
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1ccnc(n1)N)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-27-17-3-4-19(26-10-2-8-23-26)16(13-17)14-25-11-6-15(7-12-25)18-5-9-22-20(21)24-18/h2-5,8-10,13,15H,6-7,11-12,14H2,1H3,(H2,21,22,24)
• InChIKey: DKWIKBPCELLGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7773771
• LogD (pH = 7.4): 0.96566373
• Log P: 2.1702118
• 摩尔折射率: 107.124 cm^3
• 极化性: 40.63105 Å^3
• 极化表面积: 82.09 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: 1.21
• LOG S: -1.88
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 5