5-methyl-4-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-2-amine

• ChemBase编号: 634963
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: N1(c2nc(ncc2C)N)C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: Nc1ncc(c(n1)N1C[C@H]2CC[C@@H](C1)N(C2)C)C
• InChI: InChI=1S/C13H21N5/c1-9-5-15-13(14)16-12(9)18-7-10-3-4-11(8-18)17(2)6-10/h5,10-11H,3-4,6-8H2,1-2H3,(H2,14,15,16)/t10-,11-/m0/s1
• InChIKey: ZGSVFYJBHQMSDF-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-2-amine
• 别名: 5-methyl-4-[(1S*,5S*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.622248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3274097
• LogD (pH = 7.4): 0.22945157
• Log P: 1.532724
• 摩尔折射率: 75.0235 cm^3
• 极化性: 27.37906 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.2
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 1