N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide

• ChemBase编号: 446392
• 分子式: C15H20F3N5O
• 平均质量: 343.3474096
• 单一同位素质量: 343.16199495
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1nc(nc(c1C)C)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C15H20F3N5O/c1-8-9(2)20-14(15(16,17)18)22-12(8)23-6-5-19-11(7-23)13(24)21-10-3-4-10/h10-11,19H,3-7H2,1-2H3,(H,21,24)
• InChIKey: LVWMTZYJLDSYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.442728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33936793
• LogD (pH = 7.4): 1.8872712
• Log P: 2.146481
• 摩尔折射率: 83.2471 cm^3
• 极化性: 30.441595 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.67
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4