2-[(2-amino-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 595159
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1nc(nc(c1)NCCO)N)C2
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H20N6O/c18-17-21-15(19-6-8-24)9-16(22-17)23-7-5-12-11-3-1-2-4-13(11)20-14(12)10-23/h1-4,9,20,24H,5-8,10H2,(H3,18,19,21,22)
• InChIKey: MRGPAEWJUDNBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[2-amino-6-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.515086
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.4130017
• LogD (pH = 7.4): 1.6331124
• Log P: 1.7623553
• 摩尔折射率: 97.7966 cm^3
• 极化性: 35.75913 Å^3
• 极化表面积: 103.09 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: 3
• 质子供体: 4
• Log P: 2.67
• LOG S: -3.85
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 4