1-[1-(pyrazin-2-yl)piperidin-3-yl]-3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 460152
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(ncc1)Cc1cnccc1)NC(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccnc1)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H22N8O/c28-19(24-16-4-2-10-26(14-16)18-12-21-8-9-22-18)25-17-5-7-23-27(17)13-15-3-1-6-20-11-15/h1,3,5-9,11-12,16H,2,4,10,13-14H2,(H2,24,25,28)
• InChIKey: CTDSPELXUITJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyrazin-2-yl)piperidin-3-yl]-3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[1-(pyrazin-2-yl)piperidin-3-yl]-3-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]urea
• 别名: N-(1-pyrazin-2-ylpiperidin-3-yl)-N'-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.285656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5199278
• LogD (pH = 7.4): 0.6573208
• Log P: 0.6594804
• 摩尔折射率: 116.8353 cm^3
• 极化性: 39.21501 Å^3
• 极化表面积: 100.86 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.02
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5