4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 400364
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(nc1N)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H25N5O/c1-11-7-14(18-15(16)17-11)20-9-12-3-4-13(10-20)19(8-12)5-6-21-2/h7,12-13H,3-6,8-10H2,1-2H3,(H2,16,17,18)/t12-,13-/m1/s1
• InChIKey: BPDAXNBMZHXTFW-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.020023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6581542
• LogD (pH = 7.4): -0.7856688
• Log P: 1.1036973
• 摩尔折射率: 85.6173 cm^3
• 极化性: 31.759045 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.26
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4