7,7-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 318869
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(nc2c(C(NCc3sc(cc3)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H28N4OS/c1-14-4-5-15(26-14)12-21-17-10-20(2,3)11-18-16(17)13-22-19(23-18)24-6-8-25-9-7-24/h4-5,13,17,21H,6-12H2,1-3H3
• InChIKey: CZMKRBJLQVIJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-N-[(5-methyl-2-thienyl)methyl]-2-(4-morpholinyl)-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): 1.0686005
• LogD (pH = 7.4): 2.7242777
• Log P: 3.909404
• 摩尔折射率: 106.7599 cm^3
• 极化性: 40.620148 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.73
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4