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

• ChemBase编号: 794015
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC)CC
• InChI: InChI=1S/C21H26N4O3S/c1-6-25(7-2)21(26)18-13(3)16-19(23-12-24-20(16)29-18)22-11-14-9-8-10-15(27-4)17(14)28-5/h8-10,12H,6-7,11H2,1-5H3,(H,22,23,24)
• InChIKey: VDCMNFXPORAPRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.353432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4256427
• LogD (pH = 7.4): 3.4270399
• Log P: 3.4270577
• 摩尔折射率: 117.2556 cm^3
• 极化性: 43.65431 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 3.13
• LOG S: -4.41
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4