7-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 555404
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1C[C@H]2[C@@H](C1)CN(C2)C
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-22-10-15-12-23(13-16(15)11-22)19-9-17(14-5-3-2-4-6-14)21-18-7-8-20-24(18)19/h2-9,15-16H,10-13H2,1H3/t15-,16+
• InChIKey: MCQAPDJGELHCHN-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine
• 别名: 7-[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8614919
• LogD (pH = 7.4): 0.5810705
• Log P: 2.456206
• 摩尔折射率: 105.8292 cm^3
• 极化性: 37.46675 Å^3
• 极化表面积: 36.67 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: 2.13
• LOG S: -2.34
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2