N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 620394
• 分子式: C14H21F3N4
• 平均质量: 302.3385496
• 单一同位素质量: 302.17183135
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4/c1-21-10-2-3-12(21)6-9-19-13-18-8-5-11(20-13)4-7-14(15,16)17/h5,8,12H,2-4,6-7,9-10H2,1H3,(H,18,19,20)
• InChIKey: FUQPSZKGIKCDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.9591875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1014085
• LogD (pH = 7.4): 0.37473962
• Log P: 2.2121046
• 摩尔折射率: 77.5605 cm^3
• 极化性: 28.072731 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.15
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6