4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(methoxymethyl)pyrimidine

• ChemBase编号: 434422
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(c2cc(ncn2)COC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COCc1ncnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H21N5O/c1-16(2,3)15-17-6-11-7-21(8-13(11)20-15)14-5-12(9-22-4)18-10-19-14/h5-6,10H,7-9H2,1-4H3
• InChIKey: BSPVYWWLXCCYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(methoxymethyl)pyrimidine
• 别名: 2-tert-butyl-6-[6-(methoxymethyl)pyrimidin-4-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): 2.7487218
• LogD (pH = 7.4): 2.7588863
• Log P: 2.7590175
• 摩尔折射率: 86.1454 cm^3
• 极化性: 32.090763 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.83
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 4