4-({[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 578896
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: c1(c2nc(ncc2C)NCc2n[nH]c(=O)c3c2cccc3)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H16N8O/c1-10-7-18-17(22-14(10)15-20-9-21-25(15)2)19-8-13-11-5-3-4-6-12(11)16(26)24-23-13/h3-7,9H,8H2,1-2H3,(H,24,26)(H,18,19,22)
• InChIKey: WQLPMULOAJWETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-({[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino}methyl)-2H-phthalazin-1-one
• 别名: 4-({[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.034539
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4026902
• LogD (pH = 7.4): 1.4029514
• Log P: 1.403045
• 摩尔折射率: 120.1476 cm^3
• 极化性: 35.533012 Å^3
• 极化表面积: 109.98 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: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.38
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 4