3-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-propyl-1H-pyrazole

• ChemBase编号: 528934
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C18H25N5O/c1-5-6-23-10-15(13(4)21-23)18(24)22-9-14-8-19-17(7-12(2)3)20-16(14)11-22/h8,10,12H,5-7,9,11H2,1-4H3
• InChIKey: ZIJNITBLYAGDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-propyl-1H-pyrazole
• IUPAC传统名: 3-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-propylpyrazole
• 别名: 2-isobutyl-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2094953
• LogD (pH = 7.4): 2.2096934
• Log P: 2.209696
• 摩尔折射率: 105.4075 cm^3
• 极化性: 35.229298 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5