4-chloro-1-ethyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazole

• ChemBase编号: 682223
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1C(=O)N1Cc2c(C1)nc(nc2)CC(C)C)Cl
• InChI: InChI=1S/C16H20ClN5O/c1-4-22-15(12(17)7-19-22)16(23)21-8-11-6-18-14(5-10(2)3)20-13(11)9-21/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: UXPCFTZSEIOOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazole
• IUPAC传统名: 4-chloro-1-ethyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazole
• 别名: 6-[(4-chloro-1-ethyl-1H-pyrazol-5-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): 1.9555061
• LogD (pH = 7.4): 1.9555739
• Log P: 1.9555748
• 摩尔折射率: 100.9743 cm^3
• 极化性: 33.58512 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.7
• LOG S: -2.23
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4