2-tert-butyl-N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 685237
• 分子式: C20H31N5S
• 平均质量: 373.55864
• 单一同位素质量: 373.23001702
• SMILES: c1(ncc(s1)CNC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C20H31N5S/c1-19(2,3)17-22-12-14-15(8-20(4,5)9-16(14)24-17)21-10-13-11-23-18(26-13)25(6)7/h11-12,15,21H,8-10H2,1-7H3
• InChIKey: KKRYTNWUEOARNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.333834
• LogD (pH = 7.4): 4.081613
• Log P: 4.759971
• 摩尔折射率: 108.5858 cm^3
• 极化性: 41.614582 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.32
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4