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

• ChemBase编号: 508647
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(ncc(CN2CC(CN3CCN(CC3)C)CCC2)cn1)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H30N6/c1-25-9-11-26(12-10-25)15-18-5-4-8-27(16-18)17-19-13-23-21(24-14-19)20-6-2-3-7-22-20/h2-3,6-7,13-14,18H,4-5,8-12,15-17H2,1H3
• InChIKey: FMSAAWINKCCOJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6853323
• LogD (pH = 7.4): -0.33033022
• Log P: 1.8184962
• 摩尔折射率: 120.3676 cm^3
• 极化性: 43.17447 Å^3
• 极化表面积: 48.39 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.44
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5