N-cyclooctyl-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 506946
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C18H26N4OS/c1-3-19-16-14-12(2)15(24-18(14)21-11-20-16)17(23)22-13-9-7-5-4-6-8-10-13/h11,13H,3-10H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: JEPKIYAGLSQDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1242723
• LogD (pH = 7.4): 4.125831
• Log P: 4.125851
• 摩尔折射率: 100.2875 cm^3
• 极化性: 37.49262 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.95
• LOG S: -5.36
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 2