N-ethyl-2-methyl-N-(oxan-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 781542
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(c2c(nc(n1)C)scc2)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(c1nc(C)nc2c1ccs2)CC1CCOCC1
• InChI: InChI=1S/C15H21N3OS/c1-3-18(10-12-4-7-19-8-5-12)14-13-6-9-20-15(13)17-11(2)16-14/h6,9,12H,3-5,7-8,10H2,1-2H3
• InChIKey: NAJHMPOZPLSFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-(oxan-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-methyl-N-(oxan-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-ethyl-2-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)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): 3.1800888
• LogD (pH = 7.4): 3.287441
• Log P: 3.2890015
• 摩尔折射率: 83.4236 cm^3
• 极化性: 31.650856 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.96
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4