N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 526240
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(c2c(nc(n1)C)scc2)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(c1nc(C)nc2c1ccs2)C)c1ccccn1
• InChI: InChI=1S/C16H18N4OS/c1-11-18-15(12-7-9-22-16(12)19-11)20(2)14(10-21-3)13-6-4-5-8-17-13/h4-9,14H,10H2,1-3H3
• InChIKey: GDFUTUKQBPLFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,2-dimethylthieno[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): 3.1973484
• LogD (pH = 7.4): 3.302056
• Log P: 3.3035333
• 摩尔折射率: 88.1038 cm^3
• 极化性: 33.705944 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.06
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5