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

• ChemBase编号: 648888
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(c2c3c(CNCC3)ccc2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C15H18N4O/c20-7-6-17-15-8-14(18-10-19-15)13-3-1-2-11-9-16-5-4-12(11)13/h1-3,8,10,16,20H,4-7,9H2,(H,17,18,19)
• InChIKey: MPFSQHBNARWQBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585561
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1373405
• LogD (pH = 7.4): -0.9007074
• Log P: 1.0581821
• 摩尔折射率: 80.8437 cm^3
• 极化性: 31.17809 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: 0.86
• LOG S: -0.9
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4