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

• ChemBase编号: 819919
• 分子式: C21H21N5O3S
• 平均质量: 423.48814
• 单一同位素质量: 423.13651056
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCc1nocc1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1nocc1
• InChI: InChI=1S/C21H21N5O3S/c1-13-17-19(22-8-6-14-4-3-5-16(10-14)28-2)24-12-25-21(17)30-18(13)20(27)23-11-15-7-9-29-26-15/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: BMTIEOMBDZODTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1050308
• LogD (pH = 7.4): 3.1065688
• Log P: 3.1065886
• 摩尔折射率: 116.6859 cm^3
• 极化性: 42.980793 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.58
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7