6-(6-aminopyridin-3-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 460761
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(c2cnc(N)cc2)cc1
• Canonical SMILES: Nc1ccc(cn1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H20N4O3/c22-20-8-6-14(11-25-20)17-7-5-15(12-24-17)21(26)23-10-9-16-13-27-18-3-1-2-4-19(18)28-16/h1-8,11-12,16H,9-10,13H2,(H2,22,25)(H,23,26)
• InChIKey: WIWDXHGGBHXJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-aminopyridin-3-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(6-aminopyridin-3-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6'-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3260753
• LogD (pH = 7.4): 1.8319802
• Log P: 1.8454047
• 摩尔折射率: 105.0794 cm^3
• 极化性: 41.037365 Å^3
• 极化表面积: 99.36 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: 2
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 5