2,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 479351
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Cc1ccc2n(c1)c(C(=O)NCC(c1ccccn1)N1CCOCC1)c(n2)C
• InChI: InChI=1S/C21H25N5O2/c1-15-6-7-19-24-16(2)20(26(19)14-15)21(27)23-13-18(17-5-3-4-8-22-17)25-9-11-28-12-10-25/h3-8,14,18H,9-13H2,1-2H3,(H,23,27)
• InChIKey: NTVNJJCVANCVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,6-dimethyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.989717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8062168
• LogD (pH = 7.4): 0.99618673
• Log P: 0.9990314
• 摩尔折射率: 108.1941 cm^3
• 极化性: 40.889954 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.18
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5