N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 819825
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2c(C)nc3n2cccn3)CC1
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)24(22-12)11-18(5-6-18)10-20-16(25)15-14(3)21-17-19-7-4-8-23(15)17/h4,7-9H,5-6,10-11H2,1-3H3,(H,20,25)
• InChIKey: GPMNYENDUPNURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.800731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058302145
• LogD (pH = 7.4): 0.061364774
• Log P: 0.061403956
• 摩尔折射率: 107.7898 cm^3
• 极化性: 35.438305 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5