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

• ChemBase编号: 465197
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)nc(ccn1)OC
• Canonical SMILES: COc1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H19N5O/c1-15(2,3)13-17-7-10-8-20(9-11(10)18-13)14-16-6-5-12(19-14)21-4/h5-7H,8-9H2,1-4H3
• InChIKey: APCIKIPCXCARFM-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}-4-methoxypyrimidine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methoxypyrimidine
• 别名: 2-tert-butyl-6-(4-methoxypyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2200966
• LogD (pH = 7.4): 3.258421
• Log P: 3.258934
• 摩尔折射率: 81.5097 cm^3
• 极化性: 30.248306 Å^3
• 极化表面积: 64.03 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: 2.24
• LOG S: -3.19
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 3