2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase编号: 747451
• 分子式: C15H19FN6
• 平均质量: 302.3499632
• 单一同位素质量: 302.16552286
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H19FN6/c1-15(2,3)13-18-5-9-7-22(8-11(9)20-13)14-19-6-10(16)12(17-4)21-14/h5-6H,7-8H2,1-4H3,(H,17,19,21)
• InChIKey: VMZCCMQCDVUTJP-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-fluoro-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-fluoro-N-methylpyrimidin-4-amine
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.677485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0290353
• LogD (pH = 7.4): 3.1566775
• Log P: 3.1586015
• 摩尔折射率: 85.4567 cm^3
• 极化性: 30.403692 Å^3
• 极化表面积: 66.83 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: 2.69
• LOG S: -3.7
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3