4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 845835
• 分子式: C20H24N4O3S2
• 平均质量: 432.55956
• 单一同位素质量: 432.12898265
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C20H24N4O3S2/c1-12-15-18(22-10-13-6-5-7-14(26-2)16(13)27-3)23-11-24-20(15)29-17(12)19(25)21-8-9-28-4/h5-7,11H,8-10H2,1-4H3,(H,21,25)(H,22,23,24)
• InChIKey: ASFMZLSNSPGVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2,3-dimethoxybenzyl)amino]-5-methyl-N-[2-(methylthio)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.617505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2806997
• LogD (pH = 7.4): 3.2821167
• Log P: 3.2821348
• 摩尔折射率: 119.9876 cm^3
• 极化性: 44.882366 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.49
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6