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

• ChemBase编号: 629233
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(c(c2[nH]nc(c2)CC)cc(nc1N)c1scc(c1)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]nc(c1)CC)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H20N6S/c1-4-12-6-15(23-22-12)13-7-16(21-18(20)14(13)8-19)17-5-11(10-25-17)9-24(2)3/h5-7,10H,4,9H2,1-3H3,(H2,20,21)(H,22,23)
• InChIKey: XDXNAVTXMIEFJR-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-ethyl-1H-pyrazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(5-ethyl-2H-pyrazol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}-4-(3-ethyl-1H-pyrazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.653835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.043343943
• LogD (pH = 7.4): 1.7086617
• Log P: 2.832138
• 摩尔折射率: 102.7529 cm^3
• 极化性: 40.446144 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.97
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5