N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-6-methylpyridine-2-carboxamide

• ChemBase编号: 341981
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc2c(C(NC(=O)c3nc(ccc3)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c1-14-5-4-6-16(23-14)19(27)24-17-11-21(2,3)12-18-15(17)13-22-20(25-18)26-7-9-28-10-8-26/h4-6,13,17H,7-12H2,1-3H3,(H,24,27)
• InChIKey: GFBHZNIUIAMATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-6-methylpyridine-2-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.710953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1613328
• LogD (pH = 7.4): 2.1661162
• Log P: 2.1661775
• 摩尔折射率: 107.6034 cm^3
• 极化性: 40.559963 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.56
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3