N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine

• ChemBase编号: 413675
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(CCN1C[C@H](Nc2ncnc(c2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncnc(c1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O2S/c1-4-5-13-9-19(6-7-22(3,20)21)10-14(13)18-15-8-12(2)16-11-17-15/h8,11,13-14H,4-7,9-10H2,1-3H3,(H,16,17,18)/t13-,14-/m0/s1
• InChIKey: FYDQHUJZPBPJKA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• 别名: 6-methyl-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.854944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.688361
• LogD (pH = 7.4): 0.09212111
• Log P: 0.2633411
• 摩尔折射率: 90.0926 cm^3
• 极化性: 34.8396 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.95
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7