N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine

• ChemBase编号: 477557
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](Nc2nc(ncc2)C)C1)C1CC1)C
• Canonical SMILES: Cc1nccc(n1)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O2S/c1-11-16-6-5-15(17-11)18-14-10-19(7-8-22(2,20)21)9-13(14)12-3-4-12/h5-6,12-14H,3-4,7-10H2,1-2H3,(H,16,17,18)/t13-,14+/m1/s1
• InChIKey: IHMIUBGHIRXRCW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.95256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0531406
• LogD (pH = 7.4): -0.004079116
• Log P: 0.20985466
• 摩尔折射率: 88.2709 cm^3
• 极化性: 34.120014 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6