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

• ChemBase编号: 776115
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)nc(C(=O)OC)cc(n1)C
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H21N5O2/c1-10-6-12(14(23)24-5)21-16(19-10)22-8-11-7-18-15(17(2,3)4)20-13(11)9-22/h6-7H,8-9H2,1-5H3
• InChIKey: JZZAAOBOABEQLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0715413
• LogD (pH = 7.4): 3.071948
• Log P: 3.0719533
• 摩尔折射率: 90.9778 cm^3
• 极化性: 33.940834 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.14
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 4