N,2-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 380909
• 分子式: C17H15N5S2
• 平均质量: 353.4645
• 单一同位素质量: 353.07688751
• SMILES: c1(c2c(nc(n1)C)nccc2)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: Cc1nc(N(Cc2csc(n2)c2cccs2)C)c2c(n1)nccc2
• InChI: InChI=1S/C17H15N5S2/c1-11-19-15-13(5-3-7-18-15)16(20-11)22(2)9-12-10-24-17(21-12)14-6-4-8-23-14/h3-8,10H,9H2,1-2H3
• InChIKey: PMYRDDXOUZSVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0852585
• LogD (pH = 7.4): 4.0853305
• Log P: 4.085331
• 摩尔折射率: 108.8732 cm^3
• 极化性: 37.38611 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 2.51
• LOG S: -5.04
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4