1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 316113
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: N1(C(=O)CSC)C[C@H](Nc2nc(nc(c2)C)N)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1cc(C)nc(n1)N)C(=O)CSC
• InChI: InChI=1S/C15H25N5OS/c1-4-5-11-7-20(14(21)9-22-3)8-12(11)18-13-6-10(2)17-15(16)19-13/h6,11-12H,4-5,7-9H2,1-3H3,(H3,16,17,18,19)/t11-,12-/m0/s1
• InChIKey: QFSDLVVXRDOYLD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 6-methyl-N~4~-{(3R*,4S*)-1-[(methylthio)acetyl]-4-propyl-3-pyrrolidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.039644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58264226
• LogD (pH = 7.4): 0.50727016
• Log P: 1.2739776
• 摩尔折射率: 93.423 cm^3
• 极化性: 34.549088 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.82
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6