4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-2-amine

• ChemBase编号: 784224
• 分子式: C12H19N5
• 平均质量: 233.31276
• 单一同位素质量: 233.16404563
• SMILES: n1c(N2C[C@@H]3N([C@H](CC2)CC3)C)ccnc1N
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C12H19N5/c1-16-9-2-3-10(16)8-17(7-5-9)11-4-6-14-12(13)15-11/h4,6,9-10H,2-3,5,7-8H2,1H3,(H2,13,14,15)/t9-,10+/m0/s1
• InChIKey: SOOFPWLHZDEBCC-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-2-amine
• 别名: 4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.829044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2157798
• LogD (pH = 7.4): -0.74622566
• Log P: 1.0345079
• 摩尔折射率: 69.9077 cm^3
• 极化性: 25.615171 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: 0.9
• LOG S: -0.66
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 1