N-[(2-aminopyrimidin-5-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 730933
• 分子式: C17H17FN6O2
• 平均质量: 356.3542832
• 单一同位素质量: 356.13970203
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H17FN6O2/c1-24(9-11-7-20-17(19)21-8-11)16(25)15-6-13(22-23-15)10-26-14-4-2-3-12(18)5-14/h2-8H,9-10H2,1H3,(H,22,23)(H2,19,20,21)
• InChIKey: DVOBNHVPLPFREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2391992
• LogD (pH = 7.4): 1.2406911
• Log P: 1.2416003
• 摩尔折射率: 95.3382 cm^3
• 极化性: 34.46833 Å^3
• 极化表面积: 110.02 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.54
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 6