N-(1-hydroxy-2-methylpropan-2-yl)-4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 492019
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)OC)(C)C
• InChI: InChI=1S/C20H24N4O3S/c1-12-15-17(21-9-13-6-5-7-14(8-13)27-4)22-11-23-19(15)28-16(12)18(26)24-20(2,3)10-25/h5-8,11,25H,9-10H2,1-4H3,(H,24,26)(H,21,22,23)
• InChIKey: CVJIBKNEGNKOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-4-[(3-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.499275
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.653054
• LogD (pH = 7.4): 2.6544685
• Log P: 2.6544867
• 摩尔折射率: 111.7478 cm^3
• 极化性: 41.760918 Å^3
• 极化表面积: 96.37 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: 5
• 质子供体: 3
• Log P: 2.79
• LOG S: -4.85
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6