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

• ChemBase编号: 389380
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)NCC1CC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)NCC1CC1
• InChI: InChI=1S/C20H22N4O2S/c1-12-16-18(21-10-14-5-3-4-6-15(14)26-2)23-11-24-20(16)27-17(12)19(25)22-9-13-7-8-13/h3-6,11,13H,7-10H2,1-2H3,(H,22,25)(H,21,23,24)
• InChIKey: ZIOGNGGNMCSOCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4265788
• LogD (pH = 7.4): 3.4279962
• Log P: 3.4280143
• 摩尔折射率: 108.3405 cm^3
• 极化性: 40.399216 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.79
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6