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

• ChemBase编号: 673989
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12nc(oc1ncnc2N(Cc1nc2c(s1)CCCC2)C)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C15H17N5OS/c1-9-18-13-14(16-8-17-15(13)21-9)20(2)7-12-19-10-5-3-4-6-11(10)22-12/h8H,3-7H2,1-2H3
• InChIKey: ZCVMQLUNECUEOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.503821
• LogD (pH = 7.4): 2.5044177
• Log P: 2.504425
• 摩尔折射率: 84.6673 cm^3
• 极化性: 31.853031 Å^3
• 极化表面积: 67.94 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: 2.44
• LOG S: -4.72
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3