4-phenyl-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 590843
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(ncc(CN2CCC(C#N)(CC2)c2ccccc2)cn1)NC(C)C
• Canonical SMILES: N#CC1(CCN(CC1)Cc1cnc(nc1)NC(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N5/c1-16(2)24-19-22-12-17(13-23-19)14-25-10-8-20(15-21,9-11-25)18-6-4-3-5-7-18/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,22,23,24)
• InChIKey: LEBJOXMMPHGTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0109392
• LogD (pH = 7.4): 2.5147207
• Log P: 2.736957
• 摩尔折射率: 102.5294 cm^3
• 极化性: 38.328827 Å^3
• 极化表面积: 64.84 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: 1
• Log P: 1.8
• LOG S: -2.44
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5