5-methyl-4-[(3-phenylpropyl)amino]-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 510426
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)NCCc1ccccn1
• InChI: InChI=1S/C24H25N5OS/c1-17-20-22(26-14-7-10-18-8-3-2-4-9-18)28-16-29-24(20)31-21(17)23(30)27-15-12-19-11-5-6-13-25-19/h2-6,8-9,11,13,16H,7,10,12,14-15H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: XJEJHDYXXHEBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(3-phenylpropyl)amino]-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-[(3-phenylpropyl)amino]-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-[(3-phenylpropyl)amino]-N-[2-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3180547
• LogD (pH = 7.4): 4.363019
• Log P: 4.3636236
• 摩尔折射率: 125.9242 cm^3
• 极化性: 47.2215 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -7.29
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 9