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

• ChemBase编号: 641950
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H19N5O2/c1-12-18(22-11-21-12)19(25)24-9-14-8-20-17(23-16(14)10-24)7-13-3-5-15(26-2)6-4-13/h3-6,8,11H,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: IOPAWOMORRZUSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.905986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81213135
• LogD (pH = 7.4): 0.9445597
• Log P: 0.9467074
• 摩尔折射率: 97.4724 cm^3
• 极化性: 36.389057 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 0.27
• LOG S: -3.29
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4