N-(2-methylphenyl)-3-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}propanamide

• ChemBase编号: 744722
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1c(ncnc1NCCC(=O)Nc1c(C)cccc1)C1CCNCC1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C19H25N5O/c1-14-4-2-3-5-16(14)24-19(25)8-11-21-18-12-17(22-13-23-18)15-6-9-20-10-7-15/h2-5,12-13,15,20H,6-11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: MNEJRWCQHKHMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}propanamide
• 别名: N-(2-methylphenyl)-3-[(6-piperidin-4-ylpyrimidin-4-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.30032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2151494
• LogD (pH = 7.4): -0.45646736
• Log P: 2.0146384
• 摩尔折射率: 102.3552 cm^3
• 极化性: 37.681103 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6