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

• ChemBase编号: 599256
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C22H23N5O3S/c1-13-18-20(23-11-15-7-5-6-8-17(15)29-4)24-12-25-21(18)31-19(13)22(28)27(3)14(2)16-9-10-30-26-16/h5-10,12,14H,11H2,1-4H3,(H,23,24,25)
• InChIKey: IHMCSQWBLFPUNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.358852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6089568
• LogD (pH = 7.4): 3.61035
• Log P: 3.6103678
• 摩尔折射率: 121.3215 cm^3
• 极化性: 44.887077 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 2.81
• LOG S: -5.29
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6