5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 636944
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12n(cc(n1)CNc1nc(c3n(ncc3)C)c(cn1)OC)cccc2C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H19N7O/c1-12-5-4-8-25-11-13(22-17(12)25)9-19-18-20-10-15(26-3)16(23-18)14-6-7-21-24(14)2/h4-8,10-11H,9H2,1-3H3,(H,19,20,23)
• InChIKey: HSRDUNKUALKEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: 5-methoxy-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.479331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8225112
• LogD (pH = 7.4): 1.5056344
• Log P: 1.5302352
• 摩尔折射率: 111.8804 cm^3
• 极化性: 37.87455 Å^3
• 极化表面积: 82.16 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: 1
• Log P: 2.12
• LOG S: -3.56
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 5