4-(cyclopropylamino)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 389009
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c12c(c(sc1ncnc2NC1CC1)C(=O)NCC=C)C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(ncn2)NC1CC1
• InChI: InChI=1S/C14H16N4OS/c1-3-6-15-13(19)11-8(2)10-12(18-9-4-5-9)16-7-17-14(10)20-11/h3,7,9H,1,4-6H2,2H3,(H,15,19)(H,16,17,18)
• InChIKey: DUEPOADVYRTQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylamino)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(cyclopropylamino)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-allyl-4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.275975
• LogD (pH = 7.4): 2.2774308
• Log P: 2.2774496
• 摩尔折射率: 81.6966 cm^3
• 极化性: 29.89741 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.15
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5