N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 453192
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(sc(c2C)C)ncnc1N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H17N5OS/c1-8-9(2)22-15-12(8)14(16-7-17-15)20(3)6-11-18-13(19-21-11)10-4-5-10/h7,10H,4-6H2,1-3H3
• InChIKey: DXMAVXJABUURHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.108122
• LogD (pH = 7.4): 4.114443
• Log P: 4.114524
• 摩尔折射率: 87.4339 cm^3
• 极化性: 31.851313 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.9
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4