4-{[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 828230
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc2c(C(NC(=O)c3cc[n+]([O-])cc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H25N5O3/c1-20(2)11-16(22-18(26)14-3-5-25(27)6-4-14)15-13-21-19(23-17(15)12-20)24-7-9-28-10-8-24/h3-6,13,16H,7-12H2,1-2H3,(H,22,26)
• InChIKey: CFKRJWCOGZLSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.488124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38404587
• LogD (pH = 7.4): 0.38873985
• Log P: 0.38880008
• 摩尔折射率: 106.6962 cm^3
• 极化性: 39.284214 Å^3
• 极化表面积: 94.29 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -5.13
• 极化表面积: 94.29 Å^2
• 可自由旋转的化学键: 3