1-(4-{[2-(2-hydroxyethoxy)ethyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 689410
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(nc2c(c1NCCOCCO)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: OCCOCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-13(25)23-8-4-15-16(12-23)21-17(14-2-5-19-6-3-14)22-18(15)20-7-10-26-11-9-24/h2-3,5-6,24H,4,7-12H2,1H3,(H,20,21,22)
• InChIKey: HHRAXTWJQPIVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2-hydroxyethoxy)ethyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(2-hydroxyethoxy)ethyl]amino}-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 2-{2-[(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.121018
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.05787202
• LogD (pH = 7.4): -0.028064927
• Log P: -0.027672265
• 摩尔折射率: 109.4209 cm^3
• 极化性: 37.4345 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.01
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7