2-amino-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-6-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 443090
• 分子式: C17H14ClN5OS
• 平均质量: 371.84396
• 单一同位素质量: 371.06075877
• SMILES: n1c(sc(c1Cl)c1c(c(nc(c1)c1ccc(cc1)O)N)C#N)N(C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1sc(nc1Cl)N(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C17H14ClN5OS/c1-23(2)17-22-15(18)14(25-17)11-7-13(21-16(20)12(11)8-19)9-3-5-10(24)6-4-9/h3-7,24H,1-2H3,(H2,20,21)
• InChIKey: MEYWNVDPNUXISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-6-(4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.9944515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0257077
• LogD (pH = 7.4): 4.0151076
• Log P: 4.0259514
• 摩尔折射率: 101.2784 cm^3
• 极化性: 39.44876 Å^3
• 极化表面积: 99.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.86
• 极化表面积: 99.06 Å^2
• 可自由旋转的化学键: 3