2-(ethylamino)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 709346
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cnc(nc1)NCC)C(C)C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-5-16-15-17-6-11(7-18-15)14(21)19-13-9-20(24(4,22)23)8-12(13)10(2)3/h6-7,10,12-13H,5,8-9H2,1-4H3,(H,19,21)(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: JBZJASMTYMKEFC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.799858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4679748
• LogD (pH = 7.4): -0.4678865
• Log P: -0.46788523
• 摩尔折射率: 93.6097 cm^3
• 极化性: 35.598724 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5