N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 774725
• 分子式: C12H17F3N4O
• 平均质量: 290.2847896
• 单一同位素质量: 290.13544584
• SMILES: c1(nc(C(F)(F)F)ccn1)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1Nc1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H17F3N4O/c1-3-20-9-7-19(2)6-8(9)17-11-16-5-4-10(18-11)12(13,14)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18)/t8-,9-/m0/s1
• InChIKey: MQLUGYZMDAVKFY-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.418046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5070873
• LogD (pH = 7.4): 1.2167462
• Log P: 1.7414845
• 摩尔折射率: 69.6464 cm^3
• 极化性: 25.277514 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.2
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5