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

• ChemBase编号: 465780
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1nc2n(c1)cccc2C
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1cn2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H23N7/c1-4-9-27-13-17(15(3)25-27)18-7-8-21-20(24-18)22-11-16-12-26-10-5-6-14(2)19(26)23-16/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,21,22,24)
• InChIKey: TYWQZWNNOWSBBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0713427
• LogD (pH = 7.4): 2.7540107
• Log P: 2.778606
• 摩尔折射率: 119.4038 cm^3
• 极化性: 40.809772 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.36
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 9