N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 460034
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)Nc1nc(cc(n1)C)C)C1CC1)C
• Canonical SMILES: Cc1cc(C)nc(n1)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O2S/c1-9-6-10(2)16-14(15-9)17-13-8-18(21(3,19)20)7-12(13)11-4-5-11/h6,11-13H,4-5,7-8H2,1-3H3,(H,15,16,17)/t12-,13+/m1/s1
• InChIKey: IFJJWPHQWMQBCU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-2-amine
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.744221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25619966
• LogD (pH = 7.4): -0.10236715
• Log P: -0.0999951
• 摩尔折射率: 82.2668 cm^3
• 极化性: 31.834234 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3