N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 677655
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n(ccn1)C)CN(C(=O)CN1CCN(c2ncccn2)CC1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H25N7O/c1-22-8-7-19-16(22)13-25(15-3-4-15)17(26)14-23-9-11-24(12-10-23)18-20-5-2-6-21-18/h2,5-8,15H,3-4,9-14H2,1H3
• InChIKey: SCMNPFCXLZTJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0031196
• LogD (pH = 7.4): 0.1355713
• Log P: 0.1704879
• 摩尔折射率: 99.8495 cm^3
• 极化性: 37.55763 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6