N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 858700
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(C(=O)N(Cc2cnc(nc2)N)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H15N5O2/c1-21(9-10-7-18-16(17)19-8-10)15(23)12-6-14(22)20-13-5-3-2-4-11(12)13/h2-8H,9H2,1H3,(H,20,22)(H2,17,18,19)
• InChIKey: SJBRJTRIGNNZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.48
• LOG S: -2.36
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 88.8173 cm^3
• 极化性: 31.83803 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.3765955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37707275
• LogD (pH = 7.4): 0.37943128
• Log P: 0.37946188