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

• ChemBase编号: 535296
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H19N5O2S/c1-22-10-9-19-16(22)11-23(13-3-4-13)17(24)15-6-5-14(25-15)12-26-18-20-7-2-8-21-18/h2,5-10,13H,3-4,11-12H2,1H3
• InChIKey: FFOKXSVPXUEKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 0.9196875
• LogD (pH = 7.4): 1.4505267
• Log P: 1.4681766
• 摩尔折射率: 100.3855 cm^3
• 极化性: 37.597584 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7