2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 355625
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c2scc(c2)CN(C)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)n[nH]c1C)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H20N6S/c1-10-17(11(2)23-22-10)13-6-15(21-18(20)14(13)7-19)16-5-12(9-25-16)8-24(3)4/h5-6,9H,8H2,1-4H3,(H2,20,21)(H,22,23)
• InChIKey: JTFCQVVZFJBZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridine-3-carbonitrile
• 别名: 2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}-4-(3,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.877548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46625516
• LogD (pH = 7.4): 1.2870976
• Log P: 2.4111624
• 摩尔折射率: 103.3982 cm^3
• 极化性: 40.373425 Å^3
• 极化表面积: 94.62 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: 3.43
• LOG S: -3.96
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4