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

• ChemBase编号: 782296
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)8-18-20-9-15-10-23(11-17(15)22-18)19(25)14-4-6-16(7-5-14)21-13(3)24/h4-7,9,12H,8,10-11H2,1-3H3,(H,21,24)
• InChIKey: VLMHOTNEUIOVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1532931
• LogD (pH = 7.4): 2.1533597
• Log P: 2.1533608
• 摩尔折射率: 97.503 cm^3
• 极化性: 36.08664 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.2
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4