N,3-dimethyl-4-oxo-N-(quinolin-5-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 771381
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1c3c(nccc3)ccc1)C)cc2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H18N4O2/c1-24(12-15-5-3-7-18-16(15)6-4-10-22-18)20(26)14-8-9-17-19(11-14)23-13-25(2)21(17)27/h3-11,13H,12H2,1-2H3
• InChIKey: BZQBCFMELQNXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-(quinolin-5-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-(quinolin-5-ylmethyl)quinazoline-7-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-(5-quinolinylmethyl)-3,4-dihydro-7-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.110113
• LogD (pH = 7.4): 2.128301
• Log P: 2.1285381
• 摩尔折射率: 105.2018 cm^3
• 极化性: 39.54007 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.55
• LOG S: -2.28
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3