N,N-dimethyl-4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperazine-1-carboxamide

• ChemBase编号: 390982
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: C(=O)(N1CCN(C(=O)c2cnc(nc2)NC(C)C)CC1)N(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C15H24N6O2/c1-11(2)18-14-16-9-12(10-17-14)13(22)20-5-7-21(8-6-20)15(23)19(3)4/h9-11H,5-8H2,1-4H3,(H,16,17,18)
• InChIKey: VLQSGRKZDYYINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(isopropylamino)pyrimidine-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.868263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5395856
• LogD (pH = 7.4): -0.5395055
• Log P: -0.53950447
• 摩尔折射率: 89.6927 cm^3
• 极化性: 32.607452 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: -0.93
• LOG S: -2.05
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3