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

• ChemBase编号: 479911
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C18H20N6O2/c1-19-18-20-9-13(10-21-18)11-24(2)17(25)16-8-14(22-23-16)12-26-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: NGKWYLJGIXEOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(phenoxymethyl)-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): 1.3989308
• LogD (pH = 7.4): 1.3997024
• Log P: 1.4006025
• 摩尔折射率: 100.6152 cm^3
• 极化性: 36.575394 Å^3
• 极化表面积: 96.03 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: 2
• Log P: -0.32
• LOG S: -2.81
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7