2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 331574
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c(cc(nc1N)c1scc(c1)CN(C)C)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1scc(c1)CN(C)C
• InChI: InChI=1S/C19H18N4OS/c1-23(2)10-12-6-18(25-11-12)17-8-15(16(9-20)19(21)22-17)13-4-3-5-14(24)7-13/h3-8,11,24H,10H2,1-2H3,(H2,21,22)
• InChIKey: NRTLLDAEJVMREW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.422727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59835446
• LogD (pH = 7.4): 2.3455372
• Log P: 3.20354
• 摩尔折射率: 101.9505 cm^3
• 极化性: 40.65942 Å^3
• 极化表面积: 86.17 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: 2
• Log P: 3.47
• LOG S: -3.4
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4