5-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 661059
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(N2CCN(Cc3ncccc3C)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H23N5/c1-3-15-11-19-17(20-12-15)22-9-7-21(8-10-22)13-16-14(2)5-4-6-18-16/h4-6,11-12H,3,7-10,13H2,1-2H3
• InChIKey: VYWCXQRQQQWJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.755115
• LogD (pH = 7.4): 2.6977751
• Log P: 2.7433689
• 摩尔折射率: 89.7639 cm^3
• 极化性: 33.749546 Å^3

Provided by Chembridge

• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.16