(3aR,6aS)-5-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 729253
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(c1nc(nc(c1CC)C)N)C2
• Canonical SMILES: CCc1c(C)nc(nc1N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)N
• InChI: InChI=1S/C14H19N5O2/c1-4-8-7(2)16-14(15)17-11(8)19-5-9-10(6-19)13(21)18(3)12(9)20/h9-10H,4-6H2,1-3H3,(H2,15,16,17)/t9-,10+
• InChIKey: PKNFOBWMKVSHME-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 17.5634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2812179
• LogD (pH = 7.4): -0.008285515
• Log P: 0.48324603
• 摩尔折射率: 79.6984 cm^3
• 极化性: 28.963312 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.67
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 2