7-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 586164
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H18N4O3/c1-11(14-3-4-19-9-20-14)22(2)8-13-5-12-6-16-17(25-10-24-16)7-15(12)21-18(13)23/h3-7,9,11H,8,10H2,1-2H3,(H,21,23)
• InChIKey: DZQIBFJHECAUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17691989
• LogD (pH = 7.4): 1.3978829
• Log P: 1.4951006
• 摩尔折射率: 94.1533 cm^3
• 极化性: 35.321377 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.08
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4