N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,5-dimethylthiophene-3-sulfonamide

• ChemBase编号: 770545
• 分子式: C19H21ClN4O2S2
• 平均质量: 436.97864
• 单一同位素质量: 436.07944561
• SMILES: c1(S(=O)(=O)NCc2nc(c3c(n2)ccc(c3)Cl)N2CCCC2)c(sc(c1)C)C
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)c1cc(sc1C)C)N1CCCC1
• InChI: InChI=1S/C19H21ClN4O2S2/c1-12-9-17(13(2)27-12)28(25,26)21-11-18-22-16-6-5-14(20)10-15(16)19(23-18)24-7-3-4-8-24/h5-6,9-10,21H,3-4,7-8,11H2,1-2H3
• InChIKey: XNTHPFHVKDFCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,5-dimethylthiophene-3-sulfonamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,5-dimethylthiophene-3-sulfonamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2,5-dimethyl-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.842339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.384234
• LogD (pH = 7.4): 5.3838
• Log P: 5.385243
• 摩尔折射率: 114.2847 cm^3
• 极化性: 44.617546 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.96
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4