2-amino-4-(4-hydroxyphenyl)-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 523053
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: c1(c(nc(c2scc(c2)CN2CCOCC2)cc1c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1scc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H20N4O2S/c22-11-18-17(15-1-3-16(26)4-2-15)10-19(24-21(18)23)20-9-14(13-28-20)12-25-5-7-27-8-6-25/h1-4,9-10,13,26H,5-8,12H2,(H2,23,24)
• InChIKey: HHEBCSMEOROGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxyphenyl)-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxyphenyl)-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxyphenyl)-6-[4-(morpholin-4-ylmethyl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.814582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0571165
• LogD (pH = 7.4): 3.163496
• Log P: 3.2539814
• 摩尔折射率: 111.025 cm^3
• 极化性: 44.276142 Å^3
• 极化表面积: 95.4 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -2.98
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4