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

• ChemBase编号: 456437
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCCOC
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCCOC
• InChI: InChI=1S/C15H22N4O3S/c1-10-11-13(16-5-4-7-21-2)18-9-19-15(11)23-12(10)14(20)17-6-8-22-3/h9H,4-8H2,1-3H3,(H,17,20)(H,16,18,19)
• InChIKey: SIVYPCUHXMPXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.598696
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0450752
• LogD (pH = 7.4): 1.0466241
• Log P: 1.0466439
• 摩尔折射率: 92.2751 cm^3
• 极化性: 34.140793 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: 1.55
• LOG S: -3.76
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7