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

• ChemBase编号: 635582
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(c2onc(c2)CC)cc(nc1N)c1scc(c1)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1onc(c1)CC)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H19N5OS/c1-4-12-6-16(24-22-12)13-7-15(21-18(20)14(13)8-19)17-5-11(10-25-17)9-23(2)3/h5-7,10H,4,9H2,1-3H3,(H2,20,21)
• InChIKey: GKNSSGHHEYOBLP-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-1,2-oxazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(3-ethyl-1,2-oxazol-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}-4-(3-ethylisoxazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.734995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.018557396
• LogD (pH = 7.4): 1.770112
• Log P: 2.8924994
• 摩尔折射率: 100.5075 cm^3
• 极化性: 39.621696 Å^3
• 极化表面积: 91.97 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.78
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 5