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

• ChemBase编号: 659035
• 分子式: C21H29ClN4O3
• 平均质量: 420.93296
• 单一同位素质量: 420.19281849
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C1CCOCC1)C)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(c1CN(C1CCOCC1)C)cc(cc2)Cl
• InChI: InChI=1S/C21H29ClN4O3/c1-14-10-25(11-15(2)29-14)21(27)20-18(13-24(3)17-6-8-28-9-7-17)26-12-16(22)4-5-19(26)23-20/h4-5,12,14-15,17H,6-11,13H2,1-3H3/t14-,15+
• InChIKey: FREXCWHEPCHBED-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-methyloxan-4-amine
• IUPAC传统名: N-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-methyloxan-4-amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3239064
• LogD (pH = 7.4): 0.43915275
• Log P: 1.4846704
• 摩尔折射率: 114.0488 cm^3
• 极化性: 43.43498 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.29
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4