2-[5,6-dimethyl-4-(1,2,3,6-tetrahydropyridin-1-yl)thieno[2,3-d]pyrimidin-2-yl]ethan-1-amine

• ChemBase编号: 342135
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CC=CCC1
• Canonical SMILES: NCCc1nc2sc(c(c2c(n1)N1CCC=CC1)C)C
• InChI: InChI=1S/C15H20N4S/c1-10-11(2)20-15-13(10)14(17-12(18-15)6-7-16)19-8-4-3-5-9-19/h3-4H,5-9,16H2,1-2H3
• InChIKey: KNSBUKJLGNXWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5,6-dimethyl-4-(1,2,3,6-tetrahydropyridin-1-yl)thieno[2,3-d]pyrimidin-2-yl]ethan-1-amine
• IUPAC传统名: 2-[4-(3,6-dihydro-2H-pyridin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]ethanamine
• 别名: 2-[4-(3,6-dihydropyridin-1(2H)-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56103355
• LogD (pH = 7.4): 1.7141826
• Log P: 3.6940145
• 摩尔折射率: 86.6427 cm^3
• 极化性: 32.07483 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.82
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3