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

• ChemBase编号: 385517
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(ncc(CN2CCN(Cc3c(C)cccc3)CC2)cn1)N1CCCC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H29N5/c1-18-6-2-3-7-20(18)17-25-12-10-24(11-13-25)16-19-14-22-21(23-15-19)26-8-4-5-9-26/h2-3,6-7,14-15H,4-5,8-13,16-17H2,1H3
• InChIKey: GTECJODWPYLMFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6114579
• LogD (pH = 7.4): 2.385629
• Log P: 3.2687736
• 摩尔折射率: 108.8845 cm^3
• 极化性: 41.061398 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.63
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5