4-[(1R,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 618515
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: n1c(N2C[C@H]3C[C@@H](C2)CCC3)cc(nc1N)C(C)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1C[C@@H]2CCC[C@H](C1)C2
• InChI: InChI=1S/C15H24N4/c1-10(2)13-7-14(18-15(16)17-13)19-8-11-4-3-5-12(6-11)9-19/h7,10-12H,3-6,8-9H2,1-2H3,(H2,16,17,18)
• InChIKey: UFIROYRUDZBBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(1R,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-6-isopropylpyrimidin-2-amine
• 别名: 4-[(1S*,5S*)-3-azabicyclo[3.3.1]non-3-yl]-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.971828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7881991
• LogD (pH = 7.4): 3.0746117
• Log P: 3.5381436
• 摩尔折射率: 79.7877 cm^3
• 极化性: 29.53262 Å^3
• 极化表面积: 55.04 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2