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

• ChemBase编号: 741405
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C21H23N5O2/c1-14(2)8-20-22-9-15-11-25(13-17(15)24-20)21(27)16-10-23-26(12-16)18-6-4-5-7-19(18)28-3/h4-7,9-10,12,14H,8,11,13H2,1-3H3
• InChIKey: CXRDKFYBEKPZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazole
• 别名: 2-isobutyl-6-{[1-(2-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6213949
• LogD (pH = 7.4): 2.621466
• Log P: 2.6214669
• 摩尔折射率: 107.4649 cm^3
• 极化性: 40.80633 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5