N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazine-2-carboxamide

• ChemBase编号: 428613
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)c1nccnc1)(C)C
• Canonical SMILES: O=C(c1cnccn1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H25N5O/c1-18(2,3)17-22-10-12-13(8-19(4,5)9-14(12)24-17)23-16(25)15-11-20-6-7-21-15/h6-7,10-11,13H,8-9H2,1-5H3,(H,23,25)
• InChIKey: PKCRCSUHAXNTAS-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)pyrazine-2-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)pyrazine-2-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.515307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5203812
• LogD (pH = 7.4): 2.5207841
• Log P: 2.5207896
• 摩尔折射率: 95.7327 cm^3
• 极化性: 36.71206 Å^3
• 极化表面积: 80.66 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: 3.03
• LOG S: -4.99
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3