2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(2,5-dimethylthiophen-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 532164
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)N(C)C)C#N)N)c(sc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N(C)C)c1cc(sc1C)C
• InChI: InChI=1S/C18H18N6S/c1-10-5-13(11(2)25-10)16-6-14(15(7-19)17(20)23-16)12-8-21-18(22-9-12)24(3)4/h5-6,8-9H,1-4H3,(H2,20,23)
• InChIKey: VGVWQNABUUCVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(2,5-dimethylthiophen-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(2,5-dimethylthiophen-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(2,5-dimethyl-3-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.168753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9921365
• LogD (pH = 7.4): 3.9929745
• Log P: 3.9929852
• 摩尔折射率: 102.7943 cm^3
• 极化性: 39.52799 Å^3
• 极化表面积: 91.72 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: 1
• Log P: 4.27
• LOG S: -5.67
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 3