5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 788327
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(ncc(CN2CCN(c3cc(nc(c3)C)C)CC2)cn1)N1CCCC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H28N6/c1-16-11-19(12-17(2)23-16)25-9-7-24(8-10-25)15-18-13-21-20(22-14-18)26-5-3-4-6-26/h11-14H,3-10,15H2,1-2H3
• InChIKey: VVUXDYNQOGWSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2770945
• LogD (pH = 7.4): 0.25444025
• Log P: 1.9670672
• 摩尔折射率: 106.7553 cm^3
• 极化性: 39.679184 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.91
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4