2-(2-{[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}ethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 532878
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(c2nc(ncc2C)NCCN2N=C(CCC2=O)c2ccccc2)n(ncc1)C
• Canonical SMILES: O=C1CCC(=NN1CCNc1ncc(c(n1)c1ccnn1C)C)c1ccccc1
• InChI: InChI=1S/C21H23N7O/c1-15-14-23-21(25-20(15)18-10-11-24-27(18)2)22-12-13-28-19(29)9-8-17(26-28)16-6-4-3-5-7-16/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: KMDANPVJESMAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}ethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-(2-{[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]amino}ethyl)-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-(2-{[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}ethyl)-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.640346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.146422
• LogD (pH = 7.4): 2.1500762
• Log P: 2.150123
• 摩尔折射率: 124.0095 cm^3
• 极化性: 42.798607 Å^3
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.14
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 6