2-(2-aminoethyl)-N-{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 371656
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1cc(no1)c1ccc(cc1)OC)CCN
• Canonical SMILES: NCCc1nc(NCc2onc(c2)c2ccc(cc2)OC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C21H23N5O2S/c1-12-13(2)29-21-19(12)20(24-18(25-21)8-9-22)23-11-16-10-17(26-28-16)14-4-6-15(27-3)7-5-14/h4-7,10H,8-9,11,22H2,1-3H3,(H,23,24,25)
• InChIKey: MNBNBXYGJYJGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-{[3-(4-methoxyphenyl)isoxazol-5-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.563684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1846844
• LogD (pH = 7.4): 2.3374898
• Log P: 4.318068
• 摩尔折射率: 116.4628 cm^3
• 极化性: 44.719097 Å^3
• 极化表面积: 99.09 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: 3.51
• LOG S: -4.17
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 7