1,3,5-trimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1H-pyrazole-4-sulfonamide

• ChemBase编号: 767684
• 分子式: C24H28N6O2S
• 平均质量: 464.58312
• 单一同位素质量: 464.19944517
• SMILES: c1(S(=O)(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2)C
• InChI: InChI=1S/C24H28N6O2S/c1-17-23(18(2)30(3)29-17)33(31,32)26-16-22-27-21-14-8-7-13-20(21)24(28-22)25-15-9-12-19-10-5-4-6-11-19/h4-8,10-11,13-14,26H,9,12,15-16H2,1-3H3,(H,25,27,28)
• InChIKey: VIPDREOGGAKKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1,3,5-trimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)pyrazole-4-sulfonamide
• 别名: 1,3,5-trimethyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.289105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.825315
• LogD (pH = 7.4): 3.8310149
• Log P: 3.8362415
• 摩尔折射率: 143.0989 cm^3
• 极化性: 51.037125 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.31
• LOG S: -6.67
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8