2-{[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-yl]amino}ethan-1-ol

• ChemBase编号: 650721
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12cc(c3c4c(CNCC4)ccc3)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H20N4O/c24-9-8-21-19-17-10-13(4-5-18(17)22-12-23-19)15-3-1-2-14-11-20-7-6-16(14)15/h1-5,10,12,20,24H,6-9,11H2,(H,21,22,23)
• InChIKey: OMBQVNXFCUDPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-yl]amino}ethanol
• 别名: 2-{[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585434
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.188232
• LogD (pH = 7.4): 0.029335618
• Log P: 2.047659
• 摩尔折射率: 97.2939 cm^3
• 极化性: 38.754055 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -2.18
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4