1-cycloheptyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 626745
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1(CC(C(=O)NCCNc2[nH]c(=O)cc(n2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H31N5O3/c1-14-12-17(26)24-20(23-14)22-11-10-21-19(28)15-8-9-18(27)25(13-15)16-6-4-2-3-5-7-16/h12,15-16H,2-11,13H2,1H3,(H,21,28)(H2,22,23,24,26)
• InChIKey: QBEBVUAUCQGHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.101952
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.629134
• LogD (pH = 7.4): 0.64268005
• Log P: 0.6505544
• 摩尔折射率: 106.9488 cm^3
• 极化性: 40.670082 Å^3
• 极化表面积: 102.9 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: 0.76
• LOG S: -2.69
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6