2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 596243
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c12nc(oc1ncnc2NCc1c2c(sc1)CCCC2)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H16N4OS/c1-9-19-13-14(17-8-18-15(13)20-9)16-6-10-7-21-12-5-3-2-4-11(10)12/h7-8H,2-6H2,1H3,(H,16,17,18)
• InChIKey: ZMNUKISJHYRDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.174926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.043471
• LogD (pH = 7.4): 3.0437229
• Log P: 3.0437262
• 摩尔折射率: 83.4267 cm^3
• 极化性: 30.863949 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.84
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3