3-{3-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 373615
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(CN(C2)C(=O)CCn2c(=O)c3c(nc2)cccc3)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O3/c24-8-7-23-16-11-22(10-13(16)9-20-23)17(25)5-6-21-12-19-15-4-2-1-3-14(15)18(21)26/h1-4,9,12,24H,5-8,10-11H2
• InChIKey: IVVMJEIJMMSPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{3-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-oxopropyl}quinazolin-4-one
• 别名: 3-{3-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-3-oxopropyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5651727
• LogD (pH = 7.4): -0.562748
• Log P: -0.56271696
• 摩尔折射率: 108.4361 cm^3
• 极化性: 35.34818 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.42
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5