5-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3,6-dimethylquinolin-2-yl}pyrimidin-2-amine

• ChemBase编号: 499388
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(=O)(N1[C@@H]2C[C@@H](C1)CC2)c1c(c(nc2c1cc(cc2)C)c1cnc(nc1)N)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1C[C@@H]3C[C@@H]1CC3)c(c(n2)c1cnc(nc1)N)C
• InChI: InChI=1S/C22H23N5O/c1-12-3-6-18-17(7-12)19(21(28)27-11-14-4-5-16(27)8-14)13(2)20(26-18)15-9-24-22(23)25-10-15/h3,6-7,9-10,14,16H,4-5,8,11H2,1-2H3,(H2,23,24,25)/t14-,16-/m0/s1
• InChIKey: DKSLSGAYMYTRNT-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3,6-dimethylquinolin-2-yl}pyrimidin-2-amine
• IUPAC传统名: 5-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3,6-dimethylquinolin-2-yl}pyrimidin-2-amine
• 别名: 5-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-3,6-dimethylquinolin-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.322723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2158322
• LogD (pH = 7.4): 3.216723
• Log P: 3.2167342
• 摩尔折射率: 109.5606 cm^3
• 极化性: 43.227818 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.87
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2