N,N-dimethyl-2-(4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 599341
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC(=O)N(C)C)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H30N6O3/c1-23(2)19(28)16-25-9-7-24(8-10-25)15-17-20(21(29)26-11-13-30-14-12-26)22-18-5-3-4-6-27(17)18/h3-6H,7-16H2,1-2H3
• InChIKey: CVUBXWBMBVSENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3240714
• LogD (pH = 7.4): -1.0581248
• Log P: -0.94819796
• 摩尔折射率: 115.6812 cm^3
• 极化性: 43.58976 Å^3
• 极化表面积: 73.63 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: 7
• 质子供体: 0
• Log P: 0.19
• LOG S: 1.48
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5