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

• ChemBase编号: 640666
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NC1CCCC1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c1-11-13-15(18-8-5-9-23-2)19-10-20-17(13)24-14(11)16(22)21-12-6-3-4-7-12/h10,12H,3-9H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: OYMKZNUYDRURJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.73744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.446754
• LogD (pH = 7.4): 2.4483016
• Log P: 2.4483213
• 摩尔折射率: 97.6448 cm^3
• 极化性: 36.36621 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: 2.96
• LOG S: -4.87
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6