3-(6-chloropyridin-3-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 314976
• 分子式: C16H19ClN6O
• 平均质量: 346.81466
• 单一同位素质量: 346.13088694
• SMILES: N1(c2ncccn2)CC(CNC(=O)Nc2cnc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(nc1)Cl)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H19ClN6O/c17-14-5-4-13(10-20-14)22-16(24)21-9-12-3-1-8-23(11-12)15-18-6-2-7-19-15/h2,4-7,10,12H,1,3,8-9,11H2,(H2,21,22,24)
• InChIKey: GPKBZZBLQNEWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloropyridin-3-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(6-chloropyridin-3-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-(6-chloropyridin-3-yl)-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.247885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8807572
• LogD (pH = 7.4): 1.8829615
• Log P: 1.8829956
• 摩尔折射率: 95.4827 cm^3
• 极化性: 34.846355 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.08
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4