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

• ChemBase编号: 451515
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(c2c(nc(n1)C)ccs2)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: Cc1nc(N(Cc2onc(n2)C2CC2)C)c2c(n1)ccs2
• InChI: InChI=1S/C14H15N5OS/c1-8-15-10-5-6-21-12(10)14(16-8)19(2)7-11-17-13(18-20-11)9-3-4-9/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: RSSIPANYEZMJSC-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,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethylthieno[3,2-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): 3.509121
• LogD (pH = 7.4): 3.5738313
• Log P: 3.574723
• 摩尔折射率: 81.6362 cm^3
• 极化性: 30.738192 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: 1.52
• LOG S: -4.09
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4