2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 385931
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(c2nc(c(c(c3scc(c3)C#CCO)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: OCC#Cc1csc(c1)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C18H15N5OS/c1-11-16(15-6-12(10-25-15)4-3-5-24)14(7-19)18(20)22-17(11)13-8-21-23(2)9-13/h6,8-10,24H,5H2,1-2H3,(H2,20,22)
• InChIKey: JEWZVHSWZHVMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.09046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4823046
• LogD (pH = 7.4): 2.4824243
• Log P: 2.482426
• 摩尔折射率: 107.8193 cm^3
• 极化性: 38.337288 Å^3
• 极化表面积: 100.75 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: 2.97
• LOG S: -4.55
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4