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

• ChemBase编号: 449592
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C15H25N5O/c1-11-18-13(12-4-7-17-8-5-12)10-14(19-11)20(3)9-6-15(21)16-2/h10,12,17H,4-9H2,1-3H3,(H,16,21)
• InChIKey: HYYKPJVFNOBWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.688537
• LogD (pH = 7.4): -1.7387642
• Log P: 0.75909334
• 摩尔折射率: 84.6148 cm^3
• 极化性: 31.78612 Å^3
• 极化表面积: 70.15 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: 2
• Log P: -0.23
• LOG S: -2.44
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5