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

• ChemBase编号: 451347
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(ncc(CN2CCC(Cn3nccc3)CC2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N5/c1-17-4-2-5-20(12-17)21-22-13-19(14-23-21)15-25-10-6-18(7-11-25)16-26-9-3-8-24-26/h2-5,8-9,12-14,18H,6-7,10-11,15-16H2,1H3
• InChIKey: XFDFEYMUZFJPNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6780882
• LogD (pH = 7.4): 2.4695802
• Log P: 3.4288847
• 摩尔折射率: 126.9597 cm^3
• 极化性: 40.613976 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.02
• LOG S: -3.31
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5