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

• ChemBase编号: 474326
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)COC)C#N)N)c(sc(c1)C)C
• Canonical SMILES: COCc1ncc(cn1)c1cc(nc(c1C#N)N)c1cc(sc1C)C
• InChI: InChI=1S/C18H17N5OS/c1-10-4-13(11(2)25-10)16-5-14(15(6-19)18(20)23-16)12-7-21-17(9-24-3)22-8-12/h4-5,7-8H,9H2,1-3H3,(H2,20,23)
• InChIKey: JBZXMGVDUVFELH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.143627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5759017
• LogD (pH = 7.4): 3.5759897
• Log P: 3.5759907
• 摩尔折射率: 99.4975 cm^3
• 极化性: 39.075626 Å^3
• 极化表面积: 97.71 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.59
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4