6-ethyl-4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 701905
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN(C(c1ncncc1)C)C
• Canonical SMILES: CCc1ccc2c(c1)c(CN(C(c1ccncn1)C)C)cc(=O)o2
• InChI: InChI=1S/C19H21N3O2/c1-4-14-5-6-18-16(9-14)15(10-19(23)24-18)11-22(3)13(2)17-7-8-20-12-21-17/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: QXZAZHMTAXHPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 6-ethyl-4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)chromen-2-one
• 别名: 6-ethyl-4-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0333602
• LogD (pH = 7.4): 2.884673
• Log P: 2.9199185
• 摩尔折射率: 94.2229 cm^3
• 极化性: 35.996204 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.17
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5