4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)pyrimidin-2-amine

• ChemBase编号: 615191
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCc1nc2n(c1)cccc2
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H19N7/c1-13-15(12-24(2)23-13)16-7-9-20-18(22-16)19-8-6-14-11-25-10-4-3-5-17(25)21-14/h3-5,7,9-12H,6,8H2,1-2H3,(H,19,20,22)
• InChIKey: MMLSUEBOVYKHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.458656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7747568
• LogD (pH = 7.4): 1.584684
• Log P: 1.6228669
• 摩尔折射率: 109.7894 cm^3
• 极化性: 37.126297 Å^3
• 极化表面积: 72.93 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: 1.82
• LOG S: -3.18
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5