4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 561979
• 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)NCc1nc2n(c1)cccc2C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1cn2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C18H19N7/c1-12-5-4-8-25-10-14(21-17(12)25)9-20-18-19-7-6-16(22-18)15-11-24(3)23-13(15)2/h4-8,10-11H,9H2,1-3H3,(H,19,20,22)
• InChIKey: DJKWEKHZYBLNNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1919814
• LogD (pH = 7.4): 1.87468
• Log P: 1.8992755
• 摩尔折射率: 110.1312 cm^3
• 极化性: 37.122444 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: 1.9
• LOG S: -3.25
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4