N-[3-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 333145
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(Nc1cc(NC(=O)NCc2nc(cc(n2)C)C)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H25N5O2/c1-13-10-14(2)23-18(22-13)12-21-20(27)25-17-9-5-8-16(11-17)24-19(26)15-6-3-4-7-15/h5,8-11,15H,3-4,6-7,12H2,1-2H3,(H,24,26)(H2,21,25,27)
• InChIKey: GDEHLWLEIWZGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.126246
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8210957
• LogD (pH = 7.4): 2.821393
• Log P: 2.8213975
• 摩尔折射率: 105.9292 cm^3
• 极化性: 39.19951 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 2.81
• LOG S: -4.28
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5