4-[(3-methoxypropyl)amino]-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 733662
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N(CC(C)C)C
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)9-21(4)17(22)14-12(3)13-15(18-7-6-8-23-5)19-10-20-16(13)24-14/h10-11H,6-9H2,1-5H3,(H,18,19,20)
• InChIKey: LZSNIBIGLKATKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxypropyl)amino]-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(3-methoxypropyl)amino]-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isobutyl-4-[(3-methoxypropyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.147387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5600488
• LogD (pH = 7.4): 2.561579
• Log P: 2.5615985
• 摩尔折射率: 99.8725 cm^3
• 极化性: 37.086674 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: 2.64
• LOG S: -3.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6