2-amino-4-(3-methoxyphenyl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 832761
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(c(cc(nc1N)c1ccc(N2CCOCC2)cc1)c1cc(OC)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OC)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C23H22N4O2/c1-28-19-4-2-3-17(13-19)20-14-22(26-23(25)21(20)15-24)16-5-7-18(8-6-16)27-9-11-29-12-10-27/h2-8,13-14H,9-12H2,1H3,(H2,25,26)
• InChIKey: HXXASFIAKRACOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-methoxyphenyl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-methoxyphenyl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-methoxyphenyl)-6-(4-morpholin-4-ylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.302107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.787335
• LogD (pH = 7.4): 3.7893486
• Log P: 3.7893744
• 摩尔折射率: 114.5033 cm^3
• 极化性: 45.336403 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4