6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 469463
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N6/c19-16-8-17(22-18(20)21-16)24-11-14-6-7-15(12-24)23(10-14)9-13-4-2-1-3-5-13/h1-5,8,14-15H,6-7,9-12H2,(H4,19,20,21,22)/t14-,15-/m1/s1
• InChIKey: BFLKBMYNBJPXQX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine
• 别名: 6-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.079786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1893395
• LogD (pH = 7.4): 1.7462552
• Log P: 2.5093074
• 摩尔折射率: 99.6088 cm^3
• 极化性: 36.34293 Å^3
• 极化表面积: 84.3 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.22
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3