methyl 6-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate

• ChemBase编号: 701281
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)nc(C(=O)OC)cc(n1)C
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C17H21N5O2/c1-10(2)5-15-18-7-12-8-22(9-14(12)20-15)17-19-11(3)6-13(21-17)16(23)24-4/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: PZTGAQZIFVBSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-methyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carboxylate
• 别名: methyl 2-(2-isobutyl-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): 2.6731043
• LogD (pH = 7.4): 2.673542
• Log P: 2.6735475
• 摩尔折射率: 91.0519 cm^3
• 极化性: 33.941486 Å^3
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.29
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 5