5-(2-chlorophenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 636468
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H17ClN4O2/c1-20-18-21-9-12(10-22-18)11-23(2)17(24)16-8-7-15(25-16)13-5-3-4-6-14(13)19/h3-10H,11H2,1-2H3,(H,20,21,22)
• InChIKey: UHNYEYINSZSOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 16.555763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4536238
• LogD (pH = 7.4): 2.455262
• Log P: 2.455283
• 摩尔折射率: 98.5559 cm^3
• 极化性: 37.333927 Å^3
• 极化表面积: 71.26 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: 2.57
• LOG S: -4.0
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5