N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 865068
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N(CCCc2n(ccn2)C)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)CCCc1nccn1C
• InChI: InChI=1S/C18H21N5O2S/c1-22-12-10-19-16(22)5-3-11-23(2)17(24)15-7-6-14(25-15)13-26-18-20-8-4-9-21-18/h4,6-10,12H,3,5,11,13H2,1-2H3
• InChIKey: NDXNCXHAGVVIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7946555
• LogD (pH = 7.4): 1.4897339
• Log P: 1.5282861
• 摩尔折射率: 102.6287 cm^3
• 极化性: 38.31782 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.38
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8