2-{[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}-N-methylpyridine-3-carboxamide

• ChemBase编号: 625555
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nc2c(C(Nc3c(C(=O)NC)cccn3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CNC(=O)c1cccnc1NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H28N6O2/c1-21(2)11-16(25-18-14(19(28)22-3)5-4-6-23-18)15-13-24-20(26-17(15)12-21)27-7-9-29-10-8-27/h4-6,13,16H,7-12H2,1-3H3,(H,22,28)(H,23,25)
• InChIKey: MIRYNRDWVKJDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]amino}-N-methylpyridine-3-carboxamide
• 别名: 2-[(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.134704
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.180238
• LogD (pH = 7.4): 2.3632617
• Log P: 2.3661926
• 摩尔折射率: 113.8912 cm^3
• 极化性: 41.780968 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.1
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4