3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)urea

• ChemBase编号: 362935
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(nc(c(c1C)NC(=O)NC(c1nc2n(c1)cccn2)CC)C)C(C)C
• Canonical SMILES: CCC(c1nc2n(c1)cccn2)NC(=O)Nc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C18H25N7O/c1-6-14(15-10-24-9-7-8-19-17(24)20-15)21-18(26)22-16-12(4)23-25(11(2)3)13(16)5/h7-11,14H,6H2,1-5H3,(H2,21,22,26)
• InChIKey: DEZAIYAHQFCHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)urea
• IUPAC传统名: 1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)urea
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-N'-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.370973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3628911
• LogD (pH = 7.4): 1.364477
• Log P: 1.364542
• 摩尔折射率: 114.1463 cm^3
• 极化性: 37.493477 Å^3
• 极化表面积: 89.14 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: 2.14
• LOG S: -3.62
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5