N,3-dimethyl-4-oxo-N-[3-(piperidin-1-yl)propyl]-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 435832
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(CCCN1CCCCC1)C)cc2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)ncn(c2=O)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-21(9-6-12-23-10-4-3-5-11-23)18(24)15-7-8-16-17(13-15)20-14-22(2)19(16)25/h7-8,13-14H,3-6,9-12H2,1-2H3
• InChIKey: AVXIVVYTVSBJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-[3-(piperidin-1-yl)propyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-[3-(piperidin-1-yl)propyl]quinazoline-7-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-(3-piperidin-1-ylpropyl)-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0881314
• LogD (pH = 7.4): -0.5625312
• Log P: 1.1753807
• 摩尔折射率: 101.6944 cm^3
• 极化性: 37.02957 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.54
• LOG S: -2.16
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5