2-amino-6-(4-methylthiophen-2-yl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile

• ChemBase编号: 347228
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c1(c(nc(c2scc(c2)C)cc1c1cnc(nc1)NC(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NC(C)C)c1scc(c1)C
• InChI: InChI=1S/C18H18N6S/c1-10(2)23-18-21-7-12(8-22-18)13-5-15(16-4-11(3)9-25-16)24-17(20)14(13)6-19/h4-5,7-10H,1-3H3,(H2,20,24)(H,21,22,23)
• InChIKey: QZQKFGFFFDUDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-methylthiophen-2-yl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(isopropylamino)pyrimidin-5-yl]-6-(4-methylthiophen-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(isopropylamino)pyrimidin-5-yl]-6-(4-methyl-2-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.4096155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3486302
• LogD (pH = 7.4): 3.3494973
• Log P: 3.3495083
• 摩尔折射率: 102.4396 cm^3
• 极化性: 39.61499 Å^3
• 极化表面积: 100.51 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: 2
• Log P: 3.79
• LOG S: -5.26
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4