4-ethyl-6-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 411509
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1c(nc(cc1N1CCC(NCc2n3c(nc2)cccc3)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C21H29N7/c1-4-16-13-20(25-21(24-16)26(2)3)27-11-8-17(9-12-27)22-14-18-15-23-19-7-5-6-10-28(18)19/h5-7,10,13,15,17,22H,4,8-9,11-12,14H2,1-3H3
• InChIKey: VHQSEQLEBHSVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-ethyl-6-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
• 别名: 4-ethyl-6-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]piperidin-1-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5706894
• LogD (pH = 7.4): 0.43337253
• Log P: 2.4455087
• 摩尔折射率: 115.5823 cm^3
• 极化性: 42.49688 Å^3
• 极化表面积: 61.59 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: 3.33
• LOG S: -3.8
• 极化表面积: 61.59 Å^2
• 可自由旋转的化学键: 6