2-(3-methylphenyl)-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 732803
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: N1(C2CN(Cc3cnc(nc3)c3cc(ccc3)C)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5/c1-17-4-3-5-19(12-17)21-22-13-18(14-23-21)15-25-7-6-20(16-25)26-10-8-24(2)9-11-26/h3-5,12-14,20H,6-11,15-16H2,1-2H3
• InChIKey: FJFQUPZHQGWVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(3-methylphenyl)-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(3-methylphenyl)-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.391472
• LogD (pH = 7.4): 0.9301231
• Log P: 2.6182995
• 摩尔折射率: 118.3531 cm^3
• 极化性: 42.16294 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.55
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4