N-(1-methoxypropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 573973
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C20H24N4O2S/c1-13(11-26-3)24-19(25)17-14(2)16-18(22-12-23-20(16)27-17)21-10-9-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: YTZVQHLIGUXHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4618106
• LogD (pH = 7.4): 3.4633493
• Log P: 3.463369
• 摩尔折射率: 110.1526 cm^3
• 极化性: 41.066483 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 3.74
• LOG S: -5.56
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7