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

• ChemBase编号: 544682
• 分子式: C23H25ClN6O2S
• 平均质量: 485.0016
• 单一同位素质量: 484.14482275
• SMILES: c1(S(=O)(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)c(n(nc1C)C)Cl
• Canonical SMILES: Cn1nc(c(c1Cl)S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2)C
• InChI: InChI=1S/C23H25ClN6O2S/c1-16-21(22(24)30(2)29-16)33(31,32)26-15-20-27-19-13-7-6-12-18(19)23(28-20)25-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,26H,8,11,14-15H2,1-2H3,(H,25,27,28)
• InChIKey: DVDNPCGJRIQHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.004238
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8739257
• LogD (pH = 7.4): 3.7984922
• Log P: 3.8859055
• 摩尔折射率: 142.7551 cm^3
• 极化性: 51.21253 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: 4.5
• LOG S: -6.97
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8