N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 719740
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: C(=O)(N1CCC(Nc2nc(ccn2)CCC(F)(F)F)CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c19-18(20,21)7-1-14-4-10-23-17(24-14)25-15-5-11-26(12-6-15)16(27)13-2-8-22-9-3-13/h2-4,8-10,15H,1,5-7,11-12H2,(H,23,24,25)
• InChIKey: KAFFBGOLECYAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(1-isonicotinoylpiperidin-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.279687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5406005
• LogD (pH = 7.4): 1.557914
• Log P: 1.5581383
• 摩尔折射率: 95.7007 cm^3
• 极化性: 34.465004 Å^3
• 极化表面积: 71.01 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: 0.7
• LOG S: -2.56
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5