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

• ChemBase编号: 317357
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: n1c(N2C[C@@H]3[C@H](C2)CCN3C)ncc(c1N(C)C)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H23N5/c1-10-7-15-14(16-13(10)17(2)3)19-8-11-5-6-18(4)12(11)9-19/h7,11-12H,5-6,8-9H2,1-4H3/t11-,12+/m0/s1
• InChIKey: UZHKEWJSVKQWCX-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2904688
• LogD (pH = 7.4): 0.72015315
• Log P: 2.0251253
• 摩尔折射率: 80.1507 cm^3
• 极化性: 29.219294 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.45
• LOG S: -2.19
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2