2-tert-butyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 480664
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H19N3O3S/c1-17(2,3)16-18-6-10-7-20(8-11(10)19-16)15(21)14-13-12(9-24-14)22-4-5-23-13/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: HXJDUZOVPRKQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5670216
• LogD (pH = 7.4): 2.567057
• Log P: 2.5670574
• 摩尔折射率: 90.4132 cm^3
• 极化性: 34.240593 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.24
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2