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

• ChemBase编号: 709146
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCc1n(nc(c1)C)C)cc2
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1ccc2c(c1)ncn(c2=O)C)C
• InChI: InChI=1S/C16H17N5O2/c1-10-6-12(21(3)19-10)8-17-15(22)11-4-5-13-14(7-11)18-9-20(2)16(13)23/h4-7,9H,8H2,1-3H3,(H,17,22)
• InChIKey: YARWOKFCFNDZLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22524384
• LogD (pH = 7.4): 0.22642352
• Log P: 0.22643869
• 摩尔折射率: 99.7562 cm^3
• 极化性: 31.459452 Å^3
• 极化表面积: 79.59 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: 1
• Log P: -0.17
• LOG S: -2.63
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3