N-[2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 729126
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(cn(nc1)C)CN(Cc1nc2c(cc(NC(=O)C)cc2)cc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccc2c(n1)ccc(c2)NC(=O)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)11-26(13-17-10-22-25(4)12-17)14-20-6-5-18-9-19(23-16(3)27)7-8-21(18)24-20/h5-10,12,15H,11,13-14H2,1-4H3,(H,23,27)
• InChIKey: IQRPTQZGPCKXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-(2-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}quinolin-6-yl)acetamide
• 别名: N-[2-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.312734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6362551
• LogD (pH = 7.4): 2.3325531
• Log P: 2.7881157
• 摩尔折射率: 120.123 cm^3
• 极化性: 42.576347 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.84
• LOG S: -4.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7