1-(furan-2-carbonyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 600859
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)C(=O)c2ccco2)c2c(n1)nccc2
• InChI: InChI=1S/C17H17N5O2/c1-12-19-15-13(4-2-6-18-15)16(20-12)21-7-9-22(10-8-21)17(23)14-5-3-11-24-14/h2-6,11H,7-10H2,1H3
• InChIKey: FTDHCUXZIXVISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(2-furoyl)piperazin-1-yl]-2-methylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8508282
• LogD (pH = 7.4): 1.8508743
• Log P: 1.8508749
• 摩尔折射率: 90.9656 cm^3
• 极化性: 33.343277 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.6
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2