N-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 663434
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1c(c(OC)ccc1)OC)CC
• Canonical SMILES: CCN(c1nc(C)nc2c1ccs2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C18H21N3O2S/c1-5-21(11-13-7-6-8-15(22-3)16(13)23-4)17-14-9-10-24-18(14)20-12(2)19-17/h6-10H,5,11H2,1-4H3
• InChIKey: XXBJAWJWMMNSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-N-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1792445
• LogD (pH = 7.4): 4.278728
• Log P: 4.28016
• 摩尔折射率: 97.6691 cm^3
• 极化性: 37.106537 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.34
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6