N-{[4-(aminomethyl)phenyl]methyl}-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 700828
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c12c(c(c(s1)C)CC)c(ncn2)NCc1ccc(cc1)CN
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NCc1ccc(cc1)CN
• InChI: InChI=1S/C17H20N4S/c1-3-14-11(2)22-17-15(14)16(20-10-21-17)19-9-13-6-4-12(8-18)5-7-13/h4-7,10H,3,8-9,18H2,1-2H3,(H,19,20,21)
• InChIKey: QLBPLIKCRMTLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[4-(aminomethyl)benzyl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.80742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8185534
• LogD (pH = 7.4): 1.7667576
• Log P: 3.8145504
• 摩尔折射率: 94.3068 cm^3
• 极化性: 35.352314 Å^3
• 极化表面积: 63.83 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: 2
• Log P: 3.59
• LOG S: -3.54
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5