5-chloro-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine

• ChemBase编号: 427310
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: N1(C(=O)c2ncc(cc2)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C16H17ClN4O/c1-10(2)5-15-19-6-11-8-21(9-14(11)20-15)16(22)13-4-3-12(17)7-18-13/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: DUBZCCFUPYBAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• IUPAC传统名: 5-chloro-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• 别名: 6-[(5-chloropyridin-2-yl)carbonyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.540715
• LogD (pH = 7.4): 2.5407815
• Log P: 2.5407822
• 摩尔折射率: 84.9159 cm^3
• 极化性: 32.223297 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3