(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-N,N-dimethyl-4-(propan-2-yl)pyrrolidine-1-sulfonamide

• ChemBase编号: 582144
• 分子式: C13H24N6O2S
• 平均质量: 328.43366
• 单一同位素质量: 328.16814504
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)Nc1nc(ncc1)N)C(C)C)N(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1ccnc(n1)N)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C13H24N6O2S/c1-9(2)10-7-19(22(20,21)18(3)4)8-11(10)16-12-5-6-15-13(14)17-12/h5-6,9-11H,7-8H2,1-4H3,(H3,14,15,16,17)/t10-,11+/m1/s1
• InChIKey: GDEFYSXTAIGEDT-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-N,N-dimethyl-4-(propan-2-yl)pyrrolidine-1-sulfonamide
• IUPAC传统名: (3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-isopropyl-N,N-dimethylpyrrolidine-1-sulfonamide
• 别名: (3R*,4S*)-3-[(2-amino-4-pyrimidinyl)amino]-4-isopropyl-N,N-dimethyl-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 16.847143
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4802977
• LogD (pH = 7.4): -0.4243861
• Log P: -0.14218023
• 摩尔折射率: 88.468 cm^3
• 极化性: 33.550858 Å^3
• 极化表面积: 104.45 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: 2
• Log P: 0.19
• LOG S: -3.07
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3