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

• ChemBase编号: 459400
• 分子式: C26H23N5O2S
• 平均质量: 469.55812
• 单一同位素质量: 469.157246
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H23N5O2S/c1-16-22-24(28-14-19-8-4-6-10-21(19)33-2)30-15-31-26(22)34-23(16)25(32)29-13-17-11-18-7-3-5-9-20(18)27-12-17/h3-12,15H,13-14H2,1-2H3,(H,29,32)(H,28,30,31)
• InChIKey: IYZPEPDNYVLBAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544471
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.508736
• LogD (pH = 7.4): 4.5292964
• Log P: 4.529565
• 摩尔折射率: 134.9324 cm^3
• 极化性: 51.80029 Å^3
• 极化表面积: 89.03 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: 4.49
• LOG S: -7.23
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6