3-[2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)propyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 524218
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCc1c(n2c(ncc2)C)cccc1)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H23N5O/c1-16(14-26-15-25-20-9-5-4-8-19(20)22(26)28)24-13-18-7-3-6-10-21(18)27-12-11-23-17(27)2/h3-12,15-16,24H,13-14H2,1-2H3
• InChIKey: KSQKXHGDHOUYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)propyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-({[2-(2-methylimidazol-1-yl)phenyl]methyl}amino)propyl]quinazolin-4-one
• 别名: 3-(2-{[2-(2-methyl-1H-imidazol-1-yl)benzyl]amino}propyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4326829
• LogD (pH = 7.4): 0.7297515
• Log P: 2.611292
• 摩尔折射率: 121.941 cm^3
• 极化性: 42.32433 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6