4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 643168
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(N2C[C@@H]3[C@H](C2)CCN3C)nc(nc(c1C)CC)N
• Canonical SMILES: CCc1nc(N)nc(c1C)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C14H23N5/c1-4-11-9(2)13(17-14(15)16-11)19-7-10-5-6-18(3)12(10)8-19/h10,12H,4-8H2,1-3H3,(H2,15,16,17)/t10-,12+/m0/s1
• InChIKey: UZNSJSFETMGECW-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-6-ethyl-5-methylpyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.780712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5162525
• LogD (pH = 7.4): 0.35064188
• Log P: 1.9200613
• 摩尔折射率: 79.6409 cm^3
• 极化性: 29.14153 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.47
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2