2-amino-6-(4-hydroxyphenyl)-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 548462
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)O)c1cc(c(cc1)OC)COC)C#N
• Canonical SMILES: COCc1cc(ccc1OC)c1cc(nc(c1C#N)N)c1ccc(cc1)O
• InChI: InChI=1S/C21H19N3O3/c1-26-12-15-9-14(5-8-20(15)27-2)17-10-19(24-21(23)18(17)11-22)13-3-6-16(25)7-4-13/h3-10,25H,12H2,1-2H3,(H2,23,24)
• InChIKey: GBBCAMRZWIOOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-[4-methoxy-3-(methoxymethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.99965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4696116
• LogD (pH = 7.4): 3.461297
• Log P: 3.4720423
• 摩尔折射率: 104.5482 cm^3
• 极化性: 41.82291 Å^3
• 极化表面积: 101.39 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: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.42
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 5