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

• ChemBase编号: 711741
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(c(c(nc(c1)c1[nH]ccc1)N)C#N)c1cc2c(cc1C)OCCO2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCCOc2cc1C)c1[nH]ccc1
• InChI: InChI=1S/C19H16N4O2/c1-11-7-17-18(25-6-5-24-17)9-12(11)13-8-16(15-3-2-4-22-15)23-19(21)14(13)10-20/h2-4,7-9,22H,5-6H2,1H3,(H2,21,23)
• InChIKey: UOBHSDHTEBKRGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0830567
• LogD (pH = 7.4): 3.0839303
• Log P: 3.0839415
• 摩尔折射率: 95.1719 cm^3
• 极化性: 38.09986 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.6
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 2