3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide

• ChemBase编号: 560756
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)C)CC1
• Canonical SMILES: O=C(NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C26H33N5O3S/c1-31(21-14-17-35(33,34)19-21)16-13-25(32)28-18-24-29-23-12-6-5-11-22(23)26(30-24)27-15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-19H2,1H3,(H,28,32)(H,27,29,30)
• InChIKey: RKEAWVYKDSZWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~3~-methyl-N~1~-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.185443
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8525126
• LogD (pH = 7.4): 2.2745674
• Log P: 2.4410903
• 摩尔折射率: 139.3837 cm^3
• 极化性: 54.97912 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.8
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 11