2-[4-(4-methylphenyl)piperazin-1-yl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 705054
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O/c1-13-2-4-14(5-3-13)22-8-10-23(11-9-22)18-20-16-12-19-7-6-15(16)17(24)21-18/h2-5,19H,6-12H2,1H3,(H,20,21,24)
• InChIKey: FEKALSWNDOETMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methylphenyl)piperazin-1-yl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-[4-(4-methylphenyl)piperazin-1-yl]-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0713825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2363718
• LogD (pH = 7.4): 0.48850027
• Log P: 1.0803168
• 摩尔折射率: 96.228 cm^3
• 极化性: 35.659935 Å^3
• 极化表面积: 59.97 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.11
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2