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

• ChemBase编号: 333216
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c(N2CCN(CC(=O)NCC)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H26N6O/c1-5-16-13(22)11-20-6-8-21(9-7-20)15-17-10-12(2)14(18-15)19(3)4/h10H,5-9,11H2,1-4H3,(H,16,22)
• InChIKey: IOWOYWWUMDFHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05596196
• LogD (pH = 7.4): 1.1200577
• Log P: 1.1511325
• 摩尔折射率: 90.4824 cm^3
• 极化性: 33.01096 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.65
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5