3-(3-methoxyphenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 374836
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H20N6O3/c1-11-8-16(25)22-18(21-11)20-7-6-19-17(26)15-10-14(23-24-15)12-4-3-5-13(9-12)27-2/h3-5,8-10H,6-7H2,1-2H3,(H,19,26)(H,23,24)(H2,20,21,22,25)
• InChIKey: HIULFHRWVSBHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.911171
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.6413612
• LogD (pH = 7.4): 0.65724903
• Log P: 0.66984606
• 摩尔折射率: 101.5986 cm^3
• 极化性: 38.450924 Å^3
• 极化表面积: 120.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.32
• LOG S: -2.92
• 极化表面积: 124.79 Å^2
• 可自由旋转的化学键: 7