4-methyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 864304
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(C(=O)N2CCN(c3ncccc3)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCN(CC1)c1ccccn1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c1-15-17(14-23-19(24-15)16-5-4-7-21-13-16)20(27)26-11-9-25(10-12-26)18-6-2-3-8-22-18/h2-8,13-14H,9-12H2,1H3
• InChIKey: HWNTYIZQPTZLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-methyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-2-pyridin-3-yl-5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.92313087
• LogD (pH = 7.4): 1.7875558
• Log P: 1.8300835
• 摩尔折射率: 114.145 cm^3
• 极化性: 38.994087 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.31
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3