2-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenoxy}acetamide

• ChemBase编号: 674883
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C19H22N4O3/c1-12(2)6-18-21-8-14-9-23(10-16(14)22-18)19(25)13-4-3-5-15(7-13)26-11-17(20)24/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,24)
• InChIKey: HQHGLWYKMUZJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenoxy}acetamide
• 别名: 2-{3-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.968626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3593634
• LogD (pH = 7.4): 1.35943
• Log P: 1.3594308
• 摩尔折射率: 97.01 cm^3
• 极化性: 36.794918 Å^3
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.23
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 6