N-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 600834
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c12c(N3CCC(NC(c4ncccc4)COC)CC3)ncnc1sc(c2)C
• Canonical SMILES: COCC(c1ccccn1)NC1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C20H25N5OS/c1-14-11-16-19(22-13-23-20(16)27-14)25-9-6-15(7-10-25)24-18(12-26-2)17-5-3-4-8-21-17/h3-5,8,11,13,15,18,24H,6-7,9-10,12H2,1-2H3
• InChIKey: AXIAGAFCKYKMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5924988
• LogD (pH = 7.4): 2.3357527
• Log P: 3.0385962
• 摩尔折射率: 108.6921 cm^3
• 极化性: 41.865185 Å^3
• 极化表面积: 63.17 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: 2.21
• LOG S: -1.57
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6