N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 828729
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1ccncn1)C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)9-21-7-6-18-16(23)14(21)8-15(22)20(3)10-13-4-5-17-11-19-13/h4-5,11-12,14H,6-10H2,1-3H3,(H,18,23)
• InChIKey: VBMNEODZBIYRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.870826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.249983
• LogD (pH = 7.4): -0.674599
• Log P: -0.39253905
• 摩尔折射率: 87.4664 cm^3
• 极化性: 33.86872 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: 0.45
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5