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

• ChemBase编号: 764960
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N(CC)CC
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)N(CC)CC
• InChI: InChI=1S/C16H24N4O2S/c1-5-20(6-2)16(21)13-11(3)12-14(17-8-7-9-22-4)18-10-19-15(12)23-13/h10H,5-9H2,1-4H3,(H,17,18,19)
• InChIKey: ZSBWVYRMHLEZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.147163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0293639
• LogD (pH = 7.4): 2.030892
• Log P: 2.0309114
• 摩尔折射率: 95.6255 cm^3
• 极化性: 35.250675 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.53
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5