4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5-ethyl-6-methylpyrimidin-2-amine

• ChemBase编号: 327984
• 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)NCCC3)nc(nc(c1CC)C)N
• Canonical SMILES: CCc1c(C)nc(nc1N1C[C@@H]2[C@H](C1)CCCN2)N
• InChI: InChI=1S/C14H23N5/c1-3-11-9(2)17-14(15)18-13(11)19-7-10-5-4-6-16-12(10)8-19/h10,12,16H,3-8H2,1-2H3,(H2,15,17,18)/t10-,12+/m0/s1
• InChIKey: QDCRGUVNELBZCJ-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5-ethyl-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-ethyl-6-methylpyrimidin-2-amine
• 别名: 5-ethyl-4-methyl-6-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.740946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2015781
• LogD (pH = 7.4): -0.87209713
• Log P: 1.7256149
• 摩尔折射率: 78.9213 cm^3
• 极化性: 29.14135 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 1.81
• LOG S: -1.71
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2