2-[(2-{[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 824688
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [nH]1c(nc(cc1=O)C)NCCNCc1c2c(oc(=O)c1)cc(c(c2)C)C
• Canonical SMILES: O=c1cc(CNCCNc2nc(C)cc(=O)[nH]2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C19H22N4O3/c1-11-6-15-14(9-18(25)26-16(15)7-12(11)2)10-20-4-5-21-19-22-13(3)8-17(24)23-19/h6-9,20H,4-5,10H2,1-3H3,(H2,21,22,23,24)
• InChIKey: ASJIKGVSTIYNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-{[(6,7-dimethyl-2-oxochromen-4-yl)methyl]amino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[(2-{[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}ethyl)amino]-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.11601
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.28512612
• LogD (pH = 7.4): 1.3362283
• Log P: 1.5358033
• 摩尔折射率: 100.893 cm^3
• 极化性: 37.59506 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.16
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 6