4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 562032
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NCc1nocc1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)NCc1nocc1
• InChI: InChI=1S/C20H19N5O3S/c1-12-16-18(21-9-13-4-3-5-15(8-13)27-2)23-11-24-20(16)29-17(12)19(26)22-10-14-6-7-28-25-14/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: APJZJIMLFXUAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-isoxazolylmethyl)-4-[(3-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.346547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.816493
• LogD (pH = 7.4): 2.8179092
• Log P: 2.8179274
• 摩尔折射率: 111.9309 cm^3
• 极化性: 41.21886 Å^3
• 极化表面积: 102.17 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: 6
• 质子供体: 2
• Log P: 2.59
• LOG S: -5.24
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6