1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopropane-1-carbonitrile

• ChemBase编号: 427611
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: C1(C(=O)N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H18N4O2/c1-25-15-4-2-13(3-5-15)8-17-21-9-14-10-23(11-16(14)22-17)18(24)19(12-20)6-7-19/h2-5,9H,6-8,10-11H2,1H3
• InChIKey: OFPAUEDSAIXLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopropane-1-carbonitrile
• IUPAC传统名: 1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopropane-1-carbonitrile
• 别名: 1-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}cyclopropanecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7993472
• LogD (pH = 7.4): 1.7993627
• Log P: 1.7993629
• 摩尔折射率: 91.9748 cm^3
• 极化性: 34.90218 Å^3
• 极化表面积: 79.11 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4