2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 408988
• 分子式: C17H19F3N6O
• 平均质量: 380.3675696
• 单一同位素质量: 380.15724392
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N6O/c18-17(19,20)5-3-12-4-7-23-16(24-12)26-10-8-25(9-11-26)15-13(14(21)27)2-1-6-22-15/h1-2,4,6-7H,3,5,8-11H2,(H2,21,27)
• InChIKey: IUEBKBHRWXUUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1165671
• LogD (pH = 7.4): 2.2665958
• Log P: 2.2688668
• 摩尔折射率: 95.4832 cm^3
• 极化性: 33.82491 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.13
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5