1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 791357
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(N2CCN(C(=O)CNC(=O)N(C)C)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C15H24N6O2/c1-11-9-16-12(2)14(18-11)21-7-5-20(6-8-21)13(22)10-17-15(23)19(3)4/h9H,5-8,10H2,1-4H3,(H,17,23)
• InChIKey: RCWRODOGCDGXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.49282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4148846
• LogD (pH = 7.4): -1.4143271
• Log P: -1.41432
• 摩尔折射率: 87.2642 cm^3
• 极化性: 32.66338 Å^3
• 极化表面积: 81.67 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: 1
• Log P: 0.08
• LOG S: -2.92
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3