({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})amine

• ChemBase编号: 652569
• 分子式: C22H27ClN6O2
• 平均质量: 442.94178
• 单一同位素质量: 442.18840181
• SMILES: c1(nc2n(c1CNCc1n[nH]c3c1CCC3)cc(cc2)Cl)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCc1n[nH]c3c1CCC3)cc(cc2)Cl
• InChI: InChI=1S/C22H27ClN6O2/c1-13-10-28(11-14(2)31-13)22(30)21-19(29-12-15(23)6-7-20(29)25-21)9-24-8-18-16-4-3-5-17(16)26-27-18/h6-7,12-14,24H,3-5,8-11H2,1-2H3,(H,26,27)/t13-,14+
• InChIKey: RQEQLLSLIUVLEN-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})amine
• 别名: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.418371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6841039
• LogD (pH = 7.4): 1.920411
• Log P: 2.0223446
• 摩尔折射率: 120.9691 cm^3
• 极化性: 45.306385 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -5.24
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5