methyl 2-(1-{[6-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 460554
• 分子式: C20H24ClN5O4
• 平均质量: 433.88866
• 单一同位素质量: 433.15168195
• SMILES: c1(c2c(nc(n1)CN1C(C(=O)NCC1)CC(=O)OC)ccc(c2)Cl)N1CCOCC1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc2ccc(cc2c(n1)N1CCOCC1)Cl
• InChI: InChI=1S/C20H24ClN5O4/c1-29-18(27)11-16-20(28)22-4-5-26(16)12-17-23-15-3-2-13(21)10-14(15)19(24-17)25-6-8-30-9-7-25/h2-3,10,16H,4-9,11-12H2,1H3,(H,22,28)
• InChIKey: SYSQMYBYLSZPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[6-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[6-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[6-chloro-4-(4-morpholinyl)-2-quinazolinyl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.365269
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6960113
• LogD (pH = 7.4): 1.7032351
• Log P: 1.7033285
• 摩尔折射率: 111.6082 cm^3
• 极化性: 43.933422 Å^3
• 极化表面积: 96.89 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: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.82
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5