N-[(2-aminopyrimidin-5-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 362812
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(C(=O)N(Cc2cnc(nc2)N)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C17H16FN5O/c1-10-5-14(13-4-3-12(18)6-15(13)22-10)16(24)23(2)9-11-7-20-17(19)21-8-11/h3-8H,9H2,1-2H3,(H2,19,20,21)
• InChIKey: MEFSSSRQNZCDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-7-fluoro-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.58003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3502549
• LogD (pH = 7.4): 1.3537432
• Log P: 1.3537878
• 摩尔折射率: 89.5823 cm^3
• 极化性: 33.8259 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.01
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3