2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-chloro-3-fluoropyridine

• ChemBase编号: 711802
• 分子式: C15H16ClFN4
• 平均质量: 306.7657432
• 单一同位素质量: 306.10475243
• SMILES: N1(c2ncc(cc2F)Cl)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Clc1cnc(c(c1)F)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H16ClFN4/c1-15(2,3)14-19-5-9-7-21(8-12(9)20-14)13-11(17)4-10(16)6-18-13/h4-6H,7-8H2,1-3H3
• InChIKey: KQUNBXIFPQLDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-chloro-3-fluoropyridine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-chloro-3-fluoropyridine
• 别名: 2-tert-butyl-6-(5-chloro-3-fluoropyridin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2788167
• LogD (pH = 7.4): 4.2789764
• Log P: 4.2789783
• 摩尔折射率: 81.3005 cm^3
• 极化性: 30.197325 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.27
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2