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

• ChemBase编号: 579975
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: c12c(c(sc1ncnc2NC1CCOC1)C(=O)NCCN1CCC(CC1)c1ccccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1COCC1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C25H31N5O2S/c1-17-21-23(29-20-9-14-32-15-20)27-16-28-25(21)33-22(17)24(31)26-10-13-30-11-7-19(8-12-30)18-5-3-2-4-6-18/h2-6,16,19-20H,7-15H2,1H3,(H,26,31)(H,27,28,29)
• InChIKey: CESFABCQTVAAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(oxolan-3-yl)amino]-N-[2-(4-phenylpiperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-(oxolan-3-ylamino)-N-[2-(4-phenylpiperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[2-(4-phenyl-1-piperidinyl)ethyl]-4-(tetrahydro-3-furanylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.609049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1122324
• LogD (pH = 7.4): 2.8114414
• Log P: 3.2716951
• 摩尔折射率: 133.7375 cm^3
• 极化性: 50.34123 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.64
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7