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

• ChemBase编号: 604060
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCc1ccccc1OC)ncn2)C
• InChI: InChI=1S/C20H24N4O3S/c1-12(10-25)24-19(26)17-13(2)16-18(22-11-23-20(16)28-17)21-9-8-14-6-4-5-7-15(14)27-3/h4-7,11-12,25H,8-10H2,1-3H3,(H,24,26)(H,21,22,23)
• InChIKey: WVKZRWINOJGGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.564466
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.661013
• LogD (pH = 7.4): 2.6625516
• Log P: 2.6625712
• 摩尔折射率: 111.8646 cm^3
• 极化性: 41.689465 Å^3
• 极化表面积: 96.37 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: 5
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.95
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7