2-({[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 605899
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H22ClN5O/c1-3-4-9-15-21-14(17(19)22-15)10-24(2)11-16-20-13-8-6-5-7-12(13)18(25)23-16/h5-8H,3-4,9-11H2,1-2H3,(H,21,22)(H,20,23,25)
• InChIKey: UANVJCMIIVVKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)amino}methyl)-3H-quinazolin-4-one
• 别名: 2-{[[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.571333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1257982
• LogD (pH = 7.4): 2.37722
• Log P: 2.3842072
• 摩尔折射率: 100.9396 cm^3
• 极化性: 37.639572 Å^3
• 极化表面积: 73.38 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: 3.16
• LOG S: -4.52
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7