5-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 603559
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C21H26N6/c1-15(2)19-11-20(26-25-19)17-6-9-27(10-7-17)14-16-12-23-21(24-13-16)18-5-3-4-8-22-18/h3-5,8,11-13,15,17H,6-7,9-10,14H2,1-2H3,(H,25,26)
• InChIKey: ZUQXECWGSHNKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5916762
• LogD (pH = 7.4): 2.3829846
• Log P: 3.239937
• 摩尔折射率: 118.3676 cm^3
• 极化性: 41.54952 Å^3
• 极化表面积: 70.59 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: 2.29
• LOG S: -2.79
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5