2-(4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 640342
• 分子式: C18H19F3N6
• 平均质量: 376.3788696
• 单一同位素质量: 376.1623293
• SMILES: c1(N2CCC(Nc3nc(ccn3)CCC(F)(F)F)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H19F3N6/c19-18(20,21)7-3-14-4-9-24-17(25-14)26-15-5-10-27(11-6-15)16-13(12-22)2-1-8-23-16/h1-2,4,8-9,15H,3,5-7,10-11H2,(H,24,25,26)
• InChIKey: LTXXWCDWUTUIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.279769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8031487
• LogD (pH = 7.4): 2.818544
• Log P: 2.8187435
• 摩尔折射率: 97.2926 cm^3
• 极化性: 34.564045 Å^3
• 极化表面积: 77.73 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: 2.34
• LOG S: -4.21
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5