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

• ChemBase编号: 658661
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: c1(c(CNC(=O)c2cnc(nc2)OC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: COc1ncc(cn1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H15FN4O3/c1-25-18-22-10-13(11-23-18)16(24)21-9-12-5-4-8-20-17(12)26-15-7-3-2-6-14(15)19/h2-8,10-11H,9H2,1H3,(H,21,24)
• InChIKey: TWLNFFMYXPYQDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.06643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.389359
• LogD (pH = 7.4): 2.3894124
• Log P: 2.3894138
• 摩尔折射率: 92.333 cm^3
• 极化性: 34.499878 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.21
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 6