7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 314936
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n1c(cc2n(c1N)cnn2)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Nc1nc(cc2n1cnn2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H23N7/c17-16-19-14(5-15-20-18-10-23(15)16)22-8-12-3-4-13(9-22)21(7-12)6-11-1-2-11/h5,10-13H,1-4,6-9H2,(H2,17,19)/t12-,13-/m1/s1
• InChIKey: KGEVTPRJTDIOOV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.341203
• LogD (pH = 7.4): -1.7458948
• Log P: 0.35635206
• 摩尔折射率: 93.0779 cm^3
• 极化性: 33.40281 Å^3
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.73
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 3