3-fluoro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 673458
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(c(CNC(=O)c2c(F)cncc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccncc1F)CCc1ccccn1
• InChI: InChI=1S/C20H20FN5O/c1-26(12-8-16-6-2-3-9-23-16)19-15(5-4-10-24-19)13-25-20(27)17-7-11-22-14-18(17)21/h2-7,9-11,14H,8,12-13H2,1H3,(H,25,27)
• InChIKey: GUXBLRVYOVXUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide
• 别名: 3-fluoro-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.433135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0422969
• LogD (pH = 7.4): 1.9767678
• Log P: 2.007179
• 摩尔折射率: 101.9233 cm^3
• 极化性: 37.75369 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.5
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7