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

• ChemBase编号: 349425
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C21H33N5O2/c1-14(2)8-11-26-12-10-23-21(28)18(26)13-20(27)22-9-7-19-24-15(3)16-5-4-6-17(16)25-19/h14,18H,4-13H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: MMIXDCIIVKOVDU-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-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-[1-(3-methylbutyl)-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: 13.905479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5409316
• LogD (pH = 7.4): 1.0828612
• Log P: 1.4145014
• 摩尔折射率: 109.0289 cm^3
• 极化性: 42.106167 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.84
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7