N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-6-(thiomorpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 387507
• 分子式: C21H24N4O3S2
• 平均质量: 444.57026
• 单一同位素质量: 444.12898265
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1c(CNc2ncnc3c2c(C)c(s3)C(=O)N2CCSCC2)cccc1OC
• InChI: InChI=1S/C21H24N4O3S2/c1-13-16-19(22-11-14-5-4-6-15(27-2)17(14)28-3)23-12-24-20(16)30-18(13)21(26)25-7-9-29-10-8-25/h4-6,12H,7-11H2,1-3H3,(H,22,23,24)
• InChIKey: WYEBUVVYPFXSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-6-(thiomorpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-6-(thiomorpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-5-methyl-6-(4-thiomorpholinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.353333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0731869
• LogD (pH = 7.4): 3.0745828
• Log P: 3.0746005
• 摩尔折射率: 123.1185 cm^3
• 极化性: 45.999287 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.24
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4