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

• ChemBase编号: 597593
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc2n(c1)cccc2
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H17N7/c1-12-14(11-23(2)22-12)15-6-7-18-17(21-15)19-9-13-10-24-8-4-3-5-16(24)20-13/h3-8,10-11H,9H2,1-2H3,(H,18,19,21)
• InChIKey: HFFMTHUEUXFTLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8478993
• LogD (pH = 7.4): 1.3717289
• Log P: 1.3858541
• 摩尔折射率: 105.09 cm^3
• 极化性: 35.357433 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.72
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4