N-(2-methoxyethyl)-3-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 652439
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1ncccc1)CCOC)cc2
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-22-13-21-17-11-14(6-7-16(17)19(22)25)18(24)23(9-10-26-2)12-15-5-3-4-8-20-15/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: LLQQXLLNCOQEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinazoline-7-carboxamide
• 别名: N-(2-methoxyethyl)-3-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76969486
• LogD (pH = 7.4): 0.7874757
• Log P: 0.7877073
• 摩尔折射率: 99.6449 cm^3
• 极化性: 36.42935 Å^3
• 极化表面积: 75.1 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: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -1.11
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6