4-{[(2-methoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 565822
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C21H24N4O3S/c1-13-17-19(22-10-14-6-3-4-8-16(14)27-2)24-12-25-21(17)29-18(13)20(26)23-11-15-7-5-9-28-15/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: GZPYCFKRFSKWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(2-methoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-methoxybenzyl)amino]-5-methyl-N-(tetrahydro-2-furanylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.592991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.064592
• LogD (pH = 7.4): 3.0660079
• Log P: 3.066026
• 摩尔折射率: 114.6532 cm^3
• 极化性: 42.94748 Å^3
• 极化表面积: 85.37 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: 3.28
• LOG S: -5.66
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6