1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 522405
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(N3CCN(Cc4sccc4)CCC3)ncnc1onc2C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H19N5OS/c1-12-14-15(17-11-18-16(14)22-19-12)21-6-3-5-20(7-8-21)10-13-4-2-9-23-13/h2,4,9,11H,3,5-8,10H2,1H3
• InChIKey: OBVRFWALQMPJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 3-methyl-4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7914011
• LogD (pH = 7.4): 0.9349316
• Log P: 2.1789262
• 摩尔折射率: 92.1962 cm^3
• 极化性: 34.393898 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.76
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3