5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 727125
• 分子式: C16H30N6O2S
• 平均质量: 370.5134
• 单一同位素质量: 370.21509523
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cnc(nc1)NCC)C(C)C)N(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H30N6O2S/c1-6-17-16-18-7-13(8-19-16)9-22-10-14(12(2)3)15(11-22)20-25(23,24)21(4)5/h7-8,12,14-15,20H,6,9-11H2,1-5H3,(H,17,18,19)/t14-,15+/m0/s1
• InChIKey: PDTZFMJZROGSPQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: N'-((3S*,4R*)-1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-4-isopropyl-3-pyrrolidinyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.703744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5799898
• LogD (pH = 7.4): -0.064907625
• Log P: 0.16681685
• 摩尔折射率: 101.8487 cm^3
• 极化性: 39.42883 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.26
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6