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

• ChemBase编号: 604899
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCC
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCC
• InChI: InChI=1S/C14H20N4O2S/c1-4-15-13(19)11-9(2)10-12(16-6-5-7-20-3)17-8-18-14(10)21-11/h8H,4-7H2,1-3H3,(H,15,19)(H,16,17,18)
• InChIKey: DKWQUINWLUPVEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4488572
• LogD (pH = 7.4): 1.4504075
• Log P: 1.4504273
• 摩尔折射率: 85.9802 cm^3
• 极化性: 31.581867 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.94
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5