2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 794930
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H27N5/c1-12-7-16(18-2)20-17(19-12)22-10-14-5-6-15(11-22)21(9-14)8-13-3-4-13/h7,13-15H,3-6,8-11H2,1-2H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: UXCYPECBCKTDIW-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.125473
• LogD (pH = 7.4): 0.311218
• Log P: 2.2329543
• 摩尔折射率: 92.0092 cm^3
• 极化性: 34.01497 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.81
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4