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

• ChemBase编号: 379632
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H25N5/c1-14-9-18(22-19(20)21-14)24-12-16-7-8-17(13-24)23(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H2,20,21,22)/t16-,17-/m1/s1
• InChIKey: OAPIFVITZUPAPE-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.020023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3236419
• LogD (pH = 7.4): 1.5616463
• Log P: 2.875146
• 摩尔折射率: 99.1864 cm^3
• 极化性: 36.976734 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 2.82
• LOG S: -2.96
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3