7-chloro-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)quinazoline

• ChemBase编号: 444530
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: c1(c2c(nc(n1)CN1C(CN(CC1)c1ccccc1)C)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2N1CCOCC1)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C24H28ClN5O/c1-18-16-30(20-5-3-2-4-6-20)10-9-29(18)17-23-26-22-15-19(25)7-8-21(22)24(27-23)28-11-13-31-14-12-28/h2-8,15,18H,9-14,16-17H2,1H3
• InChIKey: YUZCEWYVTTXBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)quinazoline
• IUPAC传统名: 7-chloro-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)quinazoline
• 别名: 7-chloro-2-[(2-methyl-4-phenyl-1-piperazinyl)methyl]-4-(4-morpholinyl)quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6069756
• LogD (pH = 7.4): 5.1533623
• Log P: 5.167546
• 摩尔折射率: 126.4427 cm^3
• 极化性: 48.967613 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.47
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4