N-(propan-2-yl)-2-(4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperazin-1-yl)acetamide

• ChemBase编号: 763705
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: C(=O)(N1CCN(CC(=O)NC(C)C)CC1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1cnc(nc1)NC(C)C)C
• InChI: InChI=1S/C17H28N6O2/c1-12(2)20-15(24)11-22-5-7-23(8-6-22)16(25)14-9-18-17(19-10-14)21-13(3)4/h9-10,12-13H,5-8,11H2,1-4H3,(H,20,24)(H,18,19,21)
• InChIKey: CYTLICLEVJRDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-(4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{4-[2-(isopropylamino)pyrimidine-5-carbonyl]piperazin-1-yl}acetamide
• 别名: N-isopropyl-2-(4-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}piperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.619944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46033627
• LogD (pH = 7.4): -0.21630158
• Log P: -0.21210568
• 摩尔折射率: 98.9223 cm^3
• 极化性: 36.650505 Å^3
• 极化表面积: 90.46 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: 2
• Log P: -0.17
• LOG S: -2.91
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6