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

• ChemBase编号: 462032
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cnc(nc1)NC(C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cnc(nc1)NC(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15(2)24-19-22-12-16(13-23-19)18(26)25-10-8-20(14-21,9-11-25)17-6-4-3-5-7-17/h3-7,12-13,15H,8-11H2,1-2H3,(H,22,23,24)
• InChIKey: SKACSTLAPRSYOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.870015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0934715
• LogD (pH = 7.4): 2.0935519
• Log P: 2.0935528
• 摩尔折射率: 102.8585 cm^3
• 极化性: 37.794186 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.82
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4