N,5,6-trimethyl-N-[(3-methylpyridin-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 757888
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c12c(sc(c2C)C)ncnc1N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1cnccc1CN(c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C16H18N4S/c1-10-7-17-6-5-13(10)8-20(4)15-14-11(2)12(3)21-16(14)19-9-18-15/h5-7,9H,8H2,1-4H3
• InChIKey: LQXFBSDTPNKRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-[(3-methylpyridin-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-[(3-methylpyridin-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-[(3-methylpyridin-4-yl)methyl]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): 3.8927095
• LogD (pH = 7.4): 4.169783
• Log P: 4.175228
• 摩尔折射率: 88.3515 cm^3
• 极化性: 32.84613 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.47
• LOG S: -3.04
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3