({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 706177
• 分子式: C22H29ClN6O2
• 平均质量: 444.95766
• 单一同位素质量: 444.20405188
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1n(ccn1)CC)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H29ClN6O2/c1-5-27-9-8-24-20(27)14-26(4)13-18-21(25-19-7-6-17(23)12-29(18)19)22(30)28-10-15(2)31-16(3)11-28/h6-9,12,15-16H,5,10-11,13-14H2,1-4H3/t15-,16+
• InChIKey: BPOGBHOASOGYFB-IYBDPMFKSA-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)[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0841289
• LogD (pH = 7.4): 1.7583467
• Log P: 1.7831379
• 摩尔折射率: 122.113 cm^3
• 极化性: 46.106365 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.81
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 5