N-[2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 713164
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1nc2c(cc(NC(=O)C)cc2)cc1)C)C
• Canonical SMILES: CN(Cc1ccc2c(n1)ccc(c2)NC(=O)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N5O/c1-14-20(15(2)25-24-14)6-5-11-26(4)13-19-8-7-17-12-18(22-16(3)27)9-10-21(17)23-19/h7-10,12H,5-6,11,13H2,1-4H3,(H,22,27)(H,24,25)
• InChIKey: VKULXGDFLSYTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)quinolin-6-yl]acetamide
• 别名: N-(2-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.309288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22033133
• LogD (pH = 7.4): 1.5550423
• Log P: 2.484298
• 摩尔折射率: 110.26 cm^3
• 极化性: 42.419712 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7