4-[(1-methoxybutan-2-yl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 383727
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCCCOC)C
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)NC(COC)CC
• InChI: InChI=1S/C17H26N4O3S/c1-5-12(9-24-4)21-15-13-11(2)14(25-17(13)20-10-19-15)16(22)18-7-6-8-23-3/h10,12H,5-9H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: STECTYYXWKNFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methoxybutan-2-yl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-methoxybutan-2-yl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[1-(methoxymethyl)propyl]amino}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9843308
• LogD (pH = 7.4): 1.9857235
• Log P: 1.9857413
• 摩尔折射率: 101.2179 cm^3
• 极化性: 37.805088 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.87
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7