3-(5-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 336333
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1scc(C#CCO)c1)(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H29N3OS/c1-21(2,3)20-24-13-17-18(10-22(4,5)11-19(17)25-20)23-12-16-9-15(14-27-16)7-6-8-26/h9,13-14,18,23,26H,8,10-12H2,1-5H3
• InChIKey: WBLDFRMIAHBCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)amino]methyl}-3-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9516231
• LogD (pH = 7.4): 3.6979675
• Log P: 4.6534934
• 摩尔折射率: 109.0291 cm^3
• 极化性: 42.709538 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -5.46
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6