N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 538551
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCc1nccnc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)CCc1cnccn1
• InChI: InChI=1S/C21H29N5O/c1-20(2,3)19-24-13-15-16(10-21(4,5)11-17(15)26-19)25-18(27)7-6-14-12-22-8-9-23-14/h8-9,12-13,16H,6-7,10-11H2,1-5H3,(H,25,27)
• InChIKey: HKDSOCILOXRFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-3-(pyrazin-2-yl)propanamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.928982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5596411
• LogD (pH = 7.4): 2.56005
• Log P: 2.5600553
• 摩尔折射率: 104.3333 cm^3
• 极化性: 40.598335 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.18
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5