2-[(2-amino-6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 460381
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(c1nc(nc(c1)NCCO)N)C2
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-26-11-2-3-14-12(8-11)13-10-24(6-4-15(13)21-14)17-9-16(20-5-7-25)22-18(19)23-17/h2-3,8-9,21,25H,4-7,10H2,1H3,(H3,19,20,22,23)
• InChIKey: QVXBISLHYGUGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[2-amino-6-(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.485008
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.018385643
• LogD (pH = 7.4): 1.2438413
• Log P: 1.3759825
• 摩尔折射率: 104.3702 cm^3
• 极化性: 38.276295 Å^3
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 5