N,5,6-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 376560
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c12c(sc(c2C)C)ncnc1N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H16N6OS/c1-10-11(2)25-17-14(10)16(19-9-20-17)23(3)8-13-21-15(22-24-13)12-6-4-5-7-18-12/h4-7,9H,8H2,1-3H3
• InChIKey: VNMQNIRAXJTQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3896103
• LogD (pH = 7.4): 4.3959312
• Log P: 4.3960123
• 摩尔折射率: 108.2925 cm^3
• 极化性: 36.49999 Å^3
• 极化表面积: 80.83 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4