3-(3-methoxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 405513
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C18H20N6O2/c1-19-18-20-9-12(10-21-18)11-24(2)17(25)16-8-15(22-23-16)13-5-4-6-14(7-13)26-3/h4-10H,11H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: NRXKXFGBWRBAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.330609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3216162
• LogD (pH = 7.4): 1.3183924
• Log P: 1.3233547
• 摩尔折射率: 101.1388 cm^3
• 极化性: 37.908424 Å^3
• 极化表面积: 96.03 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: -0.22
• LOG S: -2.89
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6