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

• ChemBase编号: 793559
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: c1(ncc(CN2CCN(CC(=O)NCC)CC2)cn1)N(C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C15H26N6O/c1-4-16-14(22)12-21-7-5-20(6-8-21)11-13-9-17-15(18-10-13)19(2)3/h9-10H,4-8,11-12H2,1-3H3,(H,16,22)
• InChIKey: UZNPNYQHIBLMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.36105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.449637
• LogD (pH = 7.4): -0.22231904
• Log P: -0.1233936
• 摩尔折射率: 89.2418 cm^3
• 极化性: 33.468918 Å^3
• 极化表面积: 64.6 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: 0.03
• LOG S: -2.77
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6