1-(prop-2-en-1-yl)-4-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 384803
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(N3CCN(CC3)CC=C)ncnc1CN(C(=O)c1cnccc1)CC2
• Canonical SMILES: C=CCN1CCN(CC1)c1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-2-7-24-9-11-25(12-10-24)19-17-5-8-26(14-18(17)22-15-23-19)20(27)16-4-3-6-21-13-16/h2-4,6,13,15H,1,5,7-12,14H2
• InChIKey: RYVKFWDSQYPUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-4-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-(prop-2-en-1-yl)-4-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine
• 别名: 4-(4-allylpiperazin-1-yl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11246996
• LogD (pH = 7.4): 1.1507545
• Log P: 1.2567598
• 摩尔折射率: 106.7921 cm^3
• 极化性: 39.44301 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.95
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4