N-ethyl-2-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 792414
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(c2c(nc(n1)C)scc2)N(CCn1nccc1)CC
• Canonical SMILES: CCN(c1nc(C)nc2c1ccs2)CCn1cccn1
• InChI: InChI=1S/C14H17N5S/c1-3-18(8-9-19-7-4-6-15-19)13-12-5-10-20-14(12)17-11(2)16-13/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: DFMKVGRXWBLWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-methyl-N-[2-(pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-ethyl-2-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]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): 2.9775972
• LogD (pH = 7.4): 3.082423
• Log P: 3.0839415
• 摩尔折射率: 93.1225 cm^3
• 极化性: 30.64556 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.04
• LOG S: -3.89
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5