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

• ChemBase编号: 351859
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(c(nc(c2oc(cc2)C)c1)N)C#N)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(cc1OC)OC)c1ccc(o1)C
• InChI: InChI=1S/C20H19N3O4/c1-11-5-6-16(27-11)15-7-12(14(10-21)20(22)23-15)13-8-18(25-3)19(26-4)9-17(13)24-2/h5-9H,1-4H3,(H2,22,23)
• InChIKey: NVKWRPKYRWTFRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.899073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8442872
• LogD (pH = 7.4): 2.8442962
• Log P: 2.8442965
• 摩尔折射率: 101.4672 cm^3
• 极化性: 40.498405 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: 3.48
• LOG S: -5.1
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5