2-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 548982
• 分子式: C16H16N4S
• 平均质量: 296.39004
• 单一同位素质量: 296.10956753
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(c1nc(C)nc2c1ccs2)Cc1cccnc1
• InChI: InChI=1S/C16H16N4S/c1-3-8-20(11-13-5-4-7-17-10-13)15-14-6-9-21-16(14)19-12(2)18-15/h3-7,9-10H,1,8,11H2,2H3
• InChIKey: WYIPCYVTNMWZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-allyl-2-methyl-N-(pyridin-3-ylmethyl)thieno[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): 3.6528432
• LogD (pH = 7.4): 3.8172865
• Log P: 3.8196247
• 摩尔折射率: 86.9999 cm^3
• 极化性: 32.771492 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.92
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5