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

• ChemBase编号: 459966
• 分子式: C22H29ClN6O2
• 平均质量: 444.95766
• 单一同位素质量: 444.20405188
• SMILES: c1(nc2n(c1CNCCCn1c(ncc1)C)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(c1CNCCCn1ccnc1C)cc(cc2)Cl
• InChI: InChI=1S/C22H29ClN6O2/c1-15-12-28(13-16(2)31-15)22(30)21-19(29-14-18(23)5-6-20(29)26-21)11-24-7-4-9-27-10-8-25-17(27)3/h5-6,8,10,14-16,24H,4,7,9,11-13H2,1-3H3/t15-,16+
• InChIKey: NMYQWHTXORGRGE-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)[3-(2-methyl-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[3-(2-methylimidazol-1-yl)propyl]amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7030416
• LogD (pH = 7.4): -0.3315746
• Log P: 1.2303878
• 摩尔折射率: 121.5252 cm^3
• 极化性: 46.033478 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.2
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7