2-amino-6-(furan-2-yl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 662110
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)cc(nc1N)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)OC)c1ccco1
• InChI: InChI=1S/C19H17N3O4/c1-23-16-7-11(8-17(24-2)18(16)25-3)12-9-14(15-5-4-6-26-15)22-19(21)13(12)10-20/h4-9H,1-3H3,(H2,21,22)
• InChIKey: DHUCABPDOXZRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(furan-2-yl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(furan-2-yl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-furyl)-4-(3,4,5-trimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.959484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6447194
• LogD (pH = 7.4): 2.6447349
• Log P: 2.644735
• 摩尔折射率: 96.3175 cm^3
• 极化性: 38.733025 Å^3
• 极化表面积: 103.53 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: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5