1-[4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 637675
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H19N3OS/c1-11(19)14-7-12(10-20-14)8-18(13-3-4-13)9-15-16-5-6-17(15)2/h5-7,10,13H,3-4,8-9H2,1-2H3
• InChIKey: XAAWQWOGNYXIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913739
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1230922
• LogD (pH = 7.4): 1.7320062
• Log P: 1.7535816
• 摩尔折射率: 80.8957 cm^3
• 极化性: 30.904768 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6