2-cyclopropyl-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 665613
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(n[nH]c(c1)CN(C(=O)c1cnc(nc1)C1CC1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)C1CC1)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C17H17N5OS/c1-22(10-13-7-14(21-20-13)15-3-2-6-24-15)17(23)12-8-18-16(19-9-12)11-4-5-11/h2-3,6-9,11H,4-5,10H2,1H3,(H,20,21)
• InChIKey: BSLCPUMOVQDBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1110387
• LogD (pH = 7.4): 2.1110702
• Log P: 2.1110728
• 摩尔折射率: 93.4493 cm^3
• 极化性: 35.796593 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.26
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5