1-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 707144
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(ncc(CN2CCN(C(=O)C)CC2)cn1)N(C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C13H21N5O/c1-11(19)18-6-4-17(5-7-18)10-12-8-14-13(15-9-12)16(2)3/h8-9H,4-7,10H2,1-3H3
• InChIKey: HCEDBABMEPSXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)ethanone
• 别名: 5-[(4-acetylpiperazin-1-yl)methyl]-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.76243424
• LogD (pH = 7.4): -0.16474704
• Log P: -0.14802398
• 摩尔折射率: 75.9609 cm^3
• 极化性: 28.26348 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3