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

• ChemBase编号: 643969
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc2c(c(n1)C)CCC2)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C20H31N5O2/c1-13(2)12-25-10-9-22-20(27)17(25)11-19(26)21-8-7-18-23-14(3)15-5-4-6-16(15)24-18/h13,17H,4-12H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: VQADZGCGHUFZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.844564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8591816
• LogD (pH = 7.4): 0.7513111
• Log P: 1.0672321
• 摩尔折射率: 104.3509 cm^3
• 极化性: 40.268032 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.35
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6