[1-(5-{[(5-methylthiophen-2-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 466173
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(nc2c(cn1)C(NCc1sc(cc1)C)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1ccc(s1)C
• InChI: InChI=1S/C20H28N4OS/c1-14-5-6-16(26-14)11-21-18-3-2-4-19-17(18)12-22-20(23-19)24-9-7-15(13-25)8-10-24/h5-6,12,15,18,21,25H,2-4,7-11,13H2,1H3
• InChIKey: MHWYKVRJXAHOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(5-methylthiophen-2-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(5-methylthiophen-2-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: [1-(5-{[(5-methyl-2-thienyl)methyl]amino}-5,6,7,8-tetrahydro-2-quinazolinyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54412025
• LogD (pH = 7.4): 2.2298956
• Log P: 3.3194988
• 摩尔折射率: 107.204 cm^3
• 极化性: 40.548355 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 1.96
• LOG S: -4.88
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5