N-[(3R,4S)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 732594
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1cnc(nc1)NC(C)C)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C16H29N5O2S/c1-5-6-14-10-21(11-15(14)20-24(4,22)23)9-13-7-17-16(18-8-13)19-12(2)3/h7-8,12,14-15,20H,5-6,9-11H2,1-4H3,(H,17,18,19)/t14-,15-/m0/s1
• InChIKey: LWXBWGCNTAXCLS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3R*,4S*)-1-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.585243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.94231445
• LogD (pH = 7.4): 0.5401651
• Log P: 0.7496437
• 摩尔折射率: 97.7518 cm^3
• 极化性: 37.899643 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.17
• LOG S: -1.78
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7