N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamide

• ChemBase编号: 725840
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: N12[C@@H](C[C@H](NC(=O)Cc3c(nc(nc3C)N)C)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H26N6O/c1-10-14(11(2)19-16(17)18-10)7-15(23)20-12-6-13-9-21(3)4-5-22(13)8-12/h12-13H,4-9H2,1-3H3,(H,20,23)(H2,17,18,19)/t12-,13-/m0/s1
• InChIKey: UIQZMCDIUXCVDK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.34024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.147401
• LogD (pH = 7.4): -2.307256
• Log P: -0.90944934
• 摩尔折射率: 90.8842 cm^3
• 极化性: 34.431255 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.68
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3