6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyrazine-2-carboxamide

• ChemBase编号: 847148
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nc(Oc2c3c(c(CN4CCOCC4)cc2)cccn3)cnc1)C(=O)N
• Canonical SMILES: NC(=O)c1cncc(n1)Oc1ccc(c2c1nccc2)CN1CCOCC1
• InChI: InChI=1S/C19H19N5O3/c20-19(25)15-10-21-11-17(23-15)27-16-4-3-13(12-24-6-8-26-9-7-24)14-2-1-5-22-18(14)16/h1-5,10-11H,6-9,12H2,(H2,20,25)
• InChIKey: QTSWIBOQUQRDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyrazine-2-carboxamide
• IUPAC传统名: 6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyrazine-2-carboxamide
• 别名: 6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.800743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6338077
• LogD (pH = 7.4): 0.63776815
• Log P: 0.74968725
• 摩尔折射率: 98.5434 cm^3
• 极化性: 39.02255 Å^3
• 极化表面积: 103.46 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: 1
• Log P: 0.64
• LOG S: -2.41
• 极化表面积: 103.46 Å^2
• 可自由旋转的化学键: 5