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

• ChemBase编号: 488624
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(cc[nH]1)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C19H27N5/c1-2-4-17(5-3-1)19-20-12-15(13-21-19)14-24-10-7-16(8-11-24)18-6-9-22-23-18/h6,9,12-13,16-17H,1-5,7-8,10-11,14H2,(H,22,23)
• InChIKey: BLKZMVXLOPDCPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.13967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9037868
• LogD (pH = 7.4): 2.6420646
• Log P: 3.1885316
• 摩尔折射率: 97.1667 cm^3
• 极化性: 36.948994 Å^3
• 极化表面积: 57.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.04
• 极化表面积: 57.7 Å^2