3-methyl-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 319834
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccc2c(c1)ncn(c2=O)C)C)CC
• InChI: InChI=1S/C19H23N5O2/c1-5-14(6-2)24-17(9-12(3)22-24)21-18(25)13-7-8-15-16(10-13)20-11-23(4)19(15)26/h7-11,14H,5-6H2,1-4H3,(H,21,25)
• InChIKey: BJNXKGZHULRLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-4-oxoquinazoline-7-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5063891
• LogD (pH = 7.4): 2.5072372
• Log P: 2.5072517
• 摩尔折射率: 114.2932 cm^3
• 极化性: 37.144993 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.39
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5