(4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}quinazolin-2-yl)methanol

• ChemBase编号: 678483
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(nc2c1cccc2)CO)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: OCc1nc(NCC(c2cccnc2)N2CCOCC2)c2c(n1)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-14-19-23-17-6-2-1-5-16(17)20(24-19)22-13-18(15-4-3-7-21-12-15)25-8-10-27-11-9-25/h1-7,12,18,26H,8-11,13-14H2,(H,22,23,24)
• InChIKey: CZVGHQSMONKXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}quinazolin-2-yl)methanol
• IUPAC传统名: (4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}quinazolin-2-yl)methanol
• 别名: {4-[(2-morpholin-4-yl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.567866
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7532548
• LogD (pH = 7.4): 1.5552444
• Log P: 1.5843048
• 摩尔折射率: 104.8539 cm^3
• 极化性: 40.875896 Å^3
• 极化表面积: 83.4 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: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.06
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 6