7-methyl-2-(1H-pyrazol-4-yl)-4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]quinoline

• ChemBase编号: 374856
• 分子式: C23H23N7O
• 平均质量: 413.47502
• 单一同位素质量: 413.19640839
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CCC2)c2c(nc(c3c[nH]nc3)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCN(CC1)c1ncccn1)c1cn[nH]c1
• InChI: InChI=1S/C23H23N7O/c1-16-4-5-18-19(13-20(28-21(18)12-16)17-14-26-27-15-17)22(31)29-8-3-9-30(11-10-29)23-24-6-2-7-25-23/h2,4-7,12-15H,3,8-11H2,1H3,(H,26,27)
• InChIKey: XDRGOMJRDYKOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1H-pyrazol-4-yl)-4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]quinoline
• IUPAC传统名: 7-methyl-2-(1H-pyrazol-4-yl)-4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]quinoline
• 别名: 7-methyl-2-(1H-pyrazol-4-yl)-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]quinoline

理论计算性质

JChem

• Acid pKa: 12.257588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8307292
• LogD (pH = 7.4): 2.833014
• Log P: 2.833049
• 摩尔折射率: 120.3682 cm^3
• 极化性: 46.743076 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.88
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3