N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 673937
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1oc(cc1)Cn1nccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H17N5O3/c1-23(12-17-21-15-6-3-2-5-14(15)18(25)22-17)19(26)16-8-7-13(27-16)11-24-10-4-9-20-24/h2-10H,11-12H2,1H3,(H,21,22,25)
• InChIKey: JCAZYDWFOZAVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 9.648672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8781372
• LogD (pH = 7.4): 0.8764592
• Log P: 0.87858874
• 摩尔折射率: 111.545 cm^3
• 极化性: 36.185608 Å^3
• 极化表面积: 92.73 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: 0.6
• LOG S: -2.36
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 5