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

• ChemBase编号: 784960
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(C(c1cnccc1)CCCC)C)cc2
• Canonical SMILES: CCCCC(N(C(=O)c1ccc2c(c1)ncn(c2=O)C)C)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-4-5-8-19(16-7-6-11-22-13-16)25(3)20(26)15-9-10-17-18(12-15)23-14-24(2)21(17)27/h6-7,9-14,19H,4-5,8H2,1-3H3
• InChIKey: VQRODQNTGQMQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-[1-(pyridin-3-yl)pentyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-[1-(pyridin-3-yl)pentyl]quinazoline-7-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-(1-pyridin-3-ylpentyl)-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): 2.5125077
• LogD (pH = 7.4): 2.5804884
• Log P: 2.5814457
• 摩尔折射率: 107.2684 cm^3
• 极化性: 39.39507 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.52
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6