N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 836632
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(C(=O)NCCc2nc(cc(n2)C)C)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H28N4O/c1-15-6-8-18(9-7-15)25-21(11-4-5-12-21)20(26)22-13-10-19-23-16(2)14-17(3)24-19/h6-9,14,25H,4-5,10-13H2,1-3H3,(H,22,26)
• InChIKey: MVFBNIAQDHLDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.362032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1631544
• LogD (pH = 7.4): 3.1648552
• Log P: 3.164877
• 摩尔折射率: 105.2195 cm^3
• 极化性: 39.776733 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6