1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[1-(pentan-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 412312
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(ncc1)C(CC)CC)NC(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: CCC(n1nccc1NC(=O)NCc1nc(C)cc(n1)C)CC
• InChI: InChI=1S/C16H24N6O/c1-5-13(6-2)22-15(7-8-18-22)21-16(23)17-10-14-19-11(3)9-12(4)20-14/h7-9,13H,5-6,10H2,1-4H3,(H2,17,21,23)
• InChIKey: KGKICTKUBSRGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[1-(pentan-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[2-(pentan-3-yl)pyrazol-3-yl]urea
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-N'-[1-(1-ethylpropyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.28226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9996456
• LogD (pH = 7.4): 2.000004
• Log P: 2.0000093
• 摩尔折射率: 100.8371 cm^3
• 极化性: 33.62624 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.62
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6