(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea

• ChemBase编号: 489188
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(c(ncc1)C1CCN(C(=O)CNC(=O)N)CC1)Cc1ncccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C17H22N6O2/c18-17(25)21-11-15(24)22-8-4-13(5-9-22)16-20-7-10-23(16)12-14-3-1-2-6-19-14/h1-3,6-7,10,13H,4-5,8-9,11-12H2,(H3,18,21,25)
• InChIKey: DWLFQLRNUVGAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea
• IUPAC传统名: 2-oxo-2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethylurea
• 别名: N-(2-oxo-2-{4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.677454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.689673
• LogD (pH = 7.4): -0.9644207
• Log P: -0.93551946
• 摩尔折射率: 91.7614 cm^3
• 极化性: 35.194065 Å^3
• 极化表面积: 106.14 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: 2
• Log P: -1.15
• LOG S: -0.72
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5