N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 601183
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C17H18N6O3/c1-26-11-4-2-3-10(7-11)12-8-13(23-22-12)17(25)19-6-5-15-20-14(18)9-16(24)21-15/h2-4,7-9H,5-6H2,1H3,(H,19,25)(H,22,23)(H3,18,20,21,24)
• InChIKey: GENRPYUBPKPHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.360188
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.6659229
• LogD (pH = 7.4): 1.6617191
• Log P: 1.6663237
• 摩尔折射率: 97.6207 cm^3
• 极化性: 36.69065 Å^3
• 极化表面积: 139.04 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: 6
• 质子供体: 4
• Log P: -0.53
• LOG S: -2.64
• 极化表面积: 139.04 Å^2
• 可自由旋转的化学键: 6