N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 499971
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Cc1cccnc1NCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H17N5O2/c1-11-5-4-8-18-14(11)19-9-10-20-17(24)15-21-13-7-3-2-6-12(13)16(23)22-15/h2-8H,9-10H2,1H3,(H,18,19)(H,20,24)(H,21,22,23)
• InChIKey: PBTWKIZBYSMZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.875241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.059680853
• LogD (pH = 7.4): 1.0164943
• Log P: 0.9195124
• 摩尔折射率: 93.3843 cm^3
• 极化性: 33.33506 Å^3
• 极化表面积: 95.48 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: 3
• Log P: 1.46
• LOG S: -2.81
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5