2,8-dimethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}quinoline-4-carboxamide

• ChemBase编号: 671891
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCNc2nc(C)cc(=O)[nH]2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N5O2/c1-11-5-4-6-14-15(9-12(2)22-17(11)14)18(26)20-7-8-21-19-23-13(3)10-16(25)24-19/h4-6,9-10H,7-8H2,1-3H3,(H,20,26)(H2,21,23,24,25)
• InChIKey: ZJXXGCIWMSTBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101946
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3482872
• LogD (pH = 7.4): 1.3647931
• Log P: 1.3727027
• 摩尔折射率: 100.3603 cm^3
• 极化性: 38.297234 Å^3
• 极化表面积: 95.48 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: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.81
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5