4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 767530
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C(C)C
• InChI: InChI=1S/C20H31N5O2/c1-13(2)17-9-18(23-20(21)22-17)19(26)25-11-14-3-4-16(25)12-24(10-14)15-5-7-27-8-6-15/h9,13-16H,3-8,10-12H2,1-2H3,(H2,21,22,23)/t14-,16+/m0/s1
• InChIKey: OINIHDVEMHPQKV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• 别名: 4-isopropyl-6-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.130367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9518838
• LogD (pH = 7.4): -0.46090388
• Log P: 1.3367224
• 摩尔折射率: 106.0084 cm^3
• 极化性: 40.111782 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.51
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3