1,3,5-trimethyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-1H-pyrazole-4-sulfonamide

• ChemBase编号: 417007
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: c1(S(=O)(=O)NCc2nc(c3c(n2)c(ccc3)C)N2CCCC2)c(nn(c1C)C)C
• Canonical SMILES: Cc1cccc2c1nc(CNS(=O)(=O)c1c(C)nn(c1C)C)nc2N1CCCC1
• InChI: InChI=1S/C20H26N6O2S/c1-13-8-7-9-16-18(13)22-17(23-20(16)26-10-5-6-11-26)12-21-29(27,28)19-14(2)24-25(4)15(19)3/h7-9,21H,5-6,10-12H2,1-4H3
• InChIKey: LKQXMCLOSVFRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1,3,5-trimethyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}pyrazole-4-sulfonamide
• 别名: 1,3,5-trimethyl-N-{[8-methyl-4-(1-pyrrolidinyl)-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: 1
• LogD (pH = 5.5): 2.9274247
• LogD (pH = 7.4): 2.9313304
• Log P: 2.9365337
• 摩尔折射率: 125.9473 cm^3
• 极化性: 44.401493 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.34
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4