N-ethyl-N-methyl-6-{4-[(1-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 550179
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCN(c2cc(ncn2)N(CC)C)CC1
• Canonical SMILES: CCN(c1ncnc(c1)N1CCN(CC1)Cc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H28N6/c1-4-24(2)20-14-21(23-16-22-20)27-11-9-26(10-12-27)15-18-13-17-7-5-6-8-19(17)25(18)3/h5-8,13-14,16H,4,9-12,15H2,1-3H3
• InChIKey: DLOBLCSZBYDITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-{4-[(1-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-{4-[(1-methylindol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-6-{4-[(1-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.926796
• LogD (pH = 7.4): 3.2776053
• Log P: 3.6255782
• 摩尔折射率: 113.4785 cm^3
• 极化性: 42.925682 Å^3
• 极化表面积: 40.43 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.83
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5