4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 399244
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc3c(c(n2)C)CCC3)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N5O2/c1-13-6-7-15(12-18(13)26-11-10-23-21(26)28)20(27)22-9-8-19-24-14(2)16-4-3-5-17(16)25-19/h6-7,12H,3-5,8-11H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: WWWZGAFXCOFLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.8229685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9846141
• LogD (pH = 7.4): 1.9849491
• Log P: 1.9849534
• 摩尔折射率: 107.1935 cm^3
• 极化性: 39.960056 Å^3
• 极化表面积: 87.22 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: 1.31
• LOG S: -3.08
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5