2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 782866
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: c1(c(nc(c2scc(c2)CN(C)C)cc1c1cnccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H17N5S/c1-23(2)10-12-6-17(24-11-12)16-7-14(13-4-3-5-21-9-13)15(8-19)18(20)22-16/h3-7,9,11H,10H2,1-2H3,(H2,20,22)
• InChIKey: GMEDFGFURPDYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-{4-[(dimethylamino)methyl]-2-thienyl}-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.068356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36061642
• LogD (pH = 7.4): 1.4334767
• Log P: 2.5583746
• 摩尔折射率: 97.8127 cm^3
• 极化性: 39.167976 Å^3
• 极化表面积: 78.83 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: 2.92
• LOG S: -3.4
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 4