2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 491468
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(c(c(nc(c1)c1[nH]ccc1)N)C#N)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1cc(nc(c1C#N)N)c1[nH]ccc1
• InChI: InChI=1S/C19H16N4O3/c1-24-16-9-18-17(25-5-6-26-18)8-12(16)11-7-15(14-3-2-4-22-14)23-19(21)13(11)10-20/h2-4,7-9,22H,5-6H2,1H3,(H2,21,23)
• InChIKey: AOQQJDPITJFKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.423501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.412529
• LogD (pH = 7.4): 2.4128447
• Log P: 2.4128487
• 摩尔折射率: 96.5939 cm^3
• 极化性: 38.83666 Å^3
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.99
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 3