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

• ChemBase编号: 347534
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(nc(cc1NCCO)c1c2c(cncc2)ccc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1cccc2c1ccnc2
• InChI: InChI=1S/C15H15N5O/c16-15-19-13(8-14(20-15)18-6-7-21)12-3-1-2-10-9-17-5-4-11(10)12/h1-5,8-9,21H,6-7H2,(H3,16,18,19,20)
• InChIKey: NRHBPUGWEREZRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.556498
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.20280169
• LogD (pH = 7.4): 0.986625
• Log P: 1.0816091
• 摩尔折射率: 83.2258 cm^3
• 极化性: 32.70717 Å^3
• 极化表面积: 96.95 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: 1.5
• LOG S: -2.53
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 4