2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 329401
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c1(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H16FN5O2/c1-11-13(10-23-18(20)24-11)16(25)22-9-12-5-4-8-21-17(12)26-15-7-3-2-6-14(15)19/h2-8,10H,9H2,1H3,(H,22,25)(H2,20,23,24)
• InChIKey: MJYOANANVXDMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.970578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8474218
• LogD (pH = 7.4): 1.8495027
• Log P: 1.8495294
• 摩尔折射率: 95.1617 cm^3
• 极化性: 34.859917 Å^3
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.22
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5