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

• ChemBase编号: 573454
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCCOC)C
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(ncn2)NC(COC)CC
• InChI: InChI=1S/C16H24N4O3S/c1-5-11(8-23-4)20-14-12-10(2)13(15(21)17-6-7-22-3)24-16(12)19-9-18-14/h9,11H,5-8H2,1-4H3,(H,17,21)(H,18,19,20)
• InChIKey: VBCZYSLXWZZJTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.595686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9243722
• LogD (pH = 7.4): 1.9257637
• Log P: 1.9257815
• 摩尔折射率: 96.3525 cm^3
• 极化性: 35.972286 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6