2-tert-butyl-7,7-dimethyl-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 732463
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1c(onc1C)c1cnc(NC2c3c(nc(nc3)C(C)(C)C)CC(C2)(C)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H28N6O/c1-13-25-19(29-28-13)14-7-8-18(23-11-14)26-16-9-22(5,6)10-17-15(16)12-24-20(27-17)21(2,3)4/h7-8,11-12,16H,9-10H2,1-6H3,(H,23,26)
• InChIKey: JWBGADYWGJOGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7,7-dimethyl-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-7,7-dimethyl-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-7,7-dimethyl-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5,6,7,8-tetrahydroquinazolin-5-amine

理论计算性质

JChem

• Acid pKa: 17.39464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.8190417
• LogD (pH = 7.4): 4.924368
• Log P: 4.925898
• 摩尔折射率: 125.1359 cm^3
• 极化性: 43.051067 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.79
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4