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

• ChemBase编号: 744416
• 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)c1c[nH]cc1)N)C#N)c1cc2c(cc1C)OCCO2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCCOc2cc1C)c1cc[nH]c1
• InChI: InChI=1S/C19H16N4O2/c1-11-6-17-18(25-5-4-24-17)8-13(11)14-7-16(12-2-3-22-10-12)23-19(21)15(14)9-20/h2-3,6-8,10,22H,4-5H2,1H3,(H2,21,23)
• InChIKey: ATNFEQQLLAZWPP-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-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.169725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1630623
• LogD (pH = 7.4): 3.1639292
• Log P: 3.1639402
• 摩尔折射率: 95.2944 cm^3
• 极化性: 38.107563 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: 3.03
• LOG S: -4.48
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 2