6-chloro-N-methyl-N-(pyrazin-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 675712
• 分子式: C19H15ClN6O
• 平均质量: 378.815
• 单一同位素质量: 378.09958681
• SMILES: c1(C(=O)N(Cc2nccnc2)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C19H15ClN6O/c1-26(11-14-10-21-4-5-22-14)19(27)16-7-18(12-8-23-24-9-12)25-17-3-2-13(20)6-15(16)17/h2-10H,11H2,1H3,(H,23,24)
• InChIKey: AMUWWFILEHTPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-methyl-N-(pyrazin-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-methyl-N-(pyrazin-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N-methyl-N-(2-pyrazinylmethyl)-2-(1H-pyrazol-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.207693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7407397
• LogD (pH = 7.4): 1.74079
• Log P: 1.7407974
• 摩尔折射率: 101.8841 cm^3
• 极化性: 40.885765 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.43
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4