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

• ChemBase编号: 442173
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(c2c(c(nc(c3scc(c3)CN(C)C)c2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H20N6S/c1-11-15(8-21-24(11)4)13-6-16(22-18(20)14(13)7-19)17-5-12(10-25-17)9-23(2)3/h5-6,8,10H,9H2,1-4H3,(H2,20,22)
• InChIKey: OKWLXCJAPRZKEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.017746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47204158
• LogD (pH = 7.4): 1.2793932
• Log P: 2.4034684
• 摩尔折射率: 114.0227 cm^3
• 极化性: 40.37266 Å^3
• 极化表面积: 83.76 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: 1
• Log P: 2.82
• LOG S: -3.44
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4