4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide

• ChemBase编号: 699678
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c2n(cc1CNC(=O)c1cc(N3C[C@@H](O[C@@H](C3)C)C)ccn1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccnc(c1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-14-11-25(12-15(2)27-14)17-6-7-21-18(9-17)20(26)22-10-16-13-24-8-4-3-5-19(24)23-16/h3-9,13-15H,10-12H2,1-2H3,(H,22,26)/t14-,15+
• InChIKey: XKQNZXWEQSSMGO-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide
• 别名: 4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.397316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93779016
• LogD (pH = 7.4): 1.515803
• Log P: 1.5306822
• 摩尔折射率: 103.8137 cm^3
• 极化性: 38.815666 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.01
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4