2-tert-butyl-N-{[5-(methoxymethyl)furan-2-yl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 779954
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1oc(cc1)COC)(C)C
• Canonical SMILES: COCc1ccc(o1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-20(2,3)19-23-12-16-17(9-21(4,5)10-18(16)24-19)22-11-14-7-8-15(26-14)13-25-6/h7-8,12,17,22H,9-11,13H2,1-6H3
• InChIKey: QYTPOCUKBYANNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-{[5-(methoxymethyl)furan-2-yl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-N-{[5-(methoxymethyl)furan-2-yl]methyl}-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-N-{[5-(methoxymethyl)-2-furyl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8372732
• LogD (pH = 7.4): 3.4825714
• Log P: 3.8552475
• 摩尔折射率: 103.5269 cm^3
• 极化性: 40.25843 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5