6-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 569326
• 分子式: C13H25N7O2S
• 平均质量: 343.4483
• 单一同位素质量: 343.17904408
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(nc(c2)N)N)C1)C(C)C)N(C)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C13H25N7O2S/c1-8(2)9-6-20(12-5-11(14)16-13(15)17-12)7-10(9)18-23(21,22)19(3)4/h5,8-10,18H,6-7H2,1-4H3,(H4,14,15,16,17)/t9-,10+/m0/s1
• InChIKey: QXZCOTRZPGSNEZ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]pyrimidine-2,4-diamine
• 别名: N'-[(3S*,4R*)-1-(2,6-diamino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.627506
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.4318546
• LogD (pH = 7.4): -0.14339593
• Log P: 0.03494101
• 摩尔折射率: 92.82 cm^3
• 极化性: 34.705196 Å^3
• 极化表面积: 130.47 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: 3
• Log P: -0.27
• LOG S: -2.78
• 极化表面积: 130.47 Å^2
• 可自由旋转的化学键: 3