dimethyl({[(3S,4R)-1-[2-(methylsulfanyl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 486413
• 分子式: C14H25N5O2S2
• 平均质量: 359.5106
• 单一同位素质量: 359.14496707
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(ncc2)SC)C1)C(C)C)N(C)C
• Canonical SMILES: CSc1nccc(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H25N5O2S2/c1-10(2)11-8-19(13-6-7-15-14(16-13)22-5)9-12(11)17-23(20,21)18(3)4/h6-7,10-12,17H,8-9H2,1-5H3/t11-,12+/m0/s1
• InChIKey: NXWMDWMFVCWGOS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-[2-(methylsulfanyl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-[2-(methylsulfanyl)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[2-(methylthio)-4-pyrimidinyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.622144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4234338
• LogD (pH = 7.4): 1.7206405
• Log P: 1.7265525
• 摩尔折射率: 95.8646 cm^3
• 极化性: 37.30821 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4