2-[(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 719903
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: [nH]1c(nc(cc1=O)C)NCCNCc1nc2c(c(c1)O)c(ccc2C)C
• Canonical SMILES: Cc1nc(NCCNCc2cc(O)c3c(n2)c(C)ccc3C)[nH]c(=O)c1
• InChI: InChI=1S/C19H23N5O2/c1-11-4-5-12(2)18-17(11)15(25)9-14(23-18)10-20-6-7-21-19-22-13(3)8-16(26)24-19/h4-5,8-9,20H,6-7,10H2,1-3H3,(H,23,25)(H2,21,22,24,26)
• InChIKey: NPRNBZODWOCXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)amino]-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080863
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.6288491
• LogD (pH = 7.4): 1.8979045
• Log P: 2.0166929
• 摩尔折射率: 101.5416 cm^3
• 极化性: 39.430798 Å^3
• 极化表面积: 98.64 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: 4
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6