5-methyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-propyl-1H-pyrazole

• ChemBase编号: 555980
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-3-9-25-14(2)17(11-22-25)20(26)24-12-16-10-21-19(23-18(16)13-24)15-7-5-4-6-8-15/h4-8,10-11H,3,9,12-13H2,1-2H3
• InChIKey: ZPTMBOXKFDJKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-propyl-1H-pyrazole
• IUPAC传统名: 5-methyl-4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-propylpyrazole
• 别名: 6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-phenyl-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): 2.6316319
• LogD (pH = 7.4): 2.631692
• Log P: 2.6316926
• 摩尔折射率: 122.9759 cm^3
• 极化性: 38.207954 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.28
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4