N-(2-{[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-3-carboxamide

• ChemBase编号: 622630
• 分子式: C16H19FN6O
• 平均质量: 330.3600632
• 单一同位素质量: 330.16043748
• SMILES: n1c(c(cnc1NCCNC(=O)c1cnccc1)F)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1)NCCNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C16H19FN6O/c17-13-11-21-16(22-14(13)23-8-1-2-9-23)20-7-6-19-15(24)12-4-3-5-18-10-12/h3-5,10-11H,1-2,6-9H2,(H,19,24)(H,20,21,22)
• InChIKey: KBRYJVVGFSCIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-3-carboxamide
• 别名: N-{2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.8244295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93209034
• LogD (pH = 7.4): 1.1078784
• Log P: 1.1106652
• 摩尔折射率: 91.2688 cm^3
• 极化性: 32.40841 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.64
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6