N-[(1-ethylpiperidin-3-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 842150
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(c2c(nc(n1)C)scc2)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C16H24N4S/c1-4-20-8-5-6-13(11-20)10-19(3)15-14-7-9-21-16(14)18-12(2)17-15/h7,9,13H,4-6,8,10-11H2,1-3H3
• InChIKey: SDPPZRFAPIKPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07629261
• LogD (pH = 7.4): 1.5201758
• Log P: 3.4542522
• 摩尔折射率: 90.3004 cm^3
• 极化性: 34.32587 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.83
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4