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

• ChemBase编号: 728634
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(C(=O)N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)(CC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H20N4O3/c1-26-14-4-2-12(3-5-14)8-16-21-9-13-10-23(11-15(13)22-16)18(25)19(6-7-19)17(20)24/h2-5,9H,6-8,10-11H2,1H3,(H2,20,24)
• InChIKey: WGJSGVOVTNPZPF-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-carboxamide
• IUPAC传统名: 1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.225518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0231832
• LogD (pH = 7.4): 1.0231988
• Log P: 1.0231991
• 摩尔折射率: 94.8177 cm^3
• 极化性: 36.284607 Å^3
• 极化表面积: 98.41 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: 1
• Log P: -0.82
• LOG S: -2.38
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 5