N-methyl-2-(4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 657223
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(ncc(CN2CCN(CC(=O)NC)CC2)cn1)C(C)C
• Canonical SMILES: CNC(=O)CN1CCN(CC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C15H25N5O/c1-12(2)15-17-8-13(9-18-15)10-19-4-6-20(7-5-19)11-14(21)16-3/h8-9,12H,4-7,10-11H2,1-3H3,(H,16,21)
• InChIKey: AFJQOZCROQYONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: 2-{4-[(2-isopropylpyrimidin-5-yl)methyl]piperazin-1-yl}-N-methylacetamide
• 别名: 2-{4-[(2-isopropylpyrimidin-5-yl)methyl]piperazin-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.354557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82176465
• LogD (pH = 7.4): 0.37641248
• Log P: 0.46753043
• 摩尔折射率: 83.9444 cm^3
• 极化性: 32.248173 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5