1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 461545
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc(nc(c1)CN)C)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)c1cc(CN)nc(n1)C)c1ccccc1
• InChI: InChI=1S/C18H21N5/c1-14-21-16(12-19)11-17(22-14)23-9-7-18(13-20,8-10-23)15-5-3-2-4-6-15/h2-6,11H,7-10,12,19H2,1H3
• InChIKey: UNQXDGSHHUBMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3144442
• LogD (pH = 7.4): 1.3688197
• Log P: 2.4640508
• 摩尔折射率: 91.9972 cm^3
• 极化性: 34.559467 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.32
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3