6-amino-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 642504
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: N(C(=O)c1nc(N)ccc1)C(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1cccc(n1)N
• InChI: InChI=1S/C18H15FN4O/c19-14-6-4-12(5-7-14)17(13-8-10-21-11-9-13)23-18(24)15-2-1-3-16(20)22-15/h1-11,17H,(H2,20,22)(H,23,24)
• InChIKey: VKCZNVIFNHVCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 6-amino-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]pyridine-2-carboxamide
• 别名: 6-amino-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.74361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.307816
• LogD (pH = 7.4): 2.4134402
• Log P: 2.4150145
• 摩尔折射率: 89.473 cm^3
• 极化性: 33.19623 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.52
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4