2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 395128
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)Cc1c(=O)[nH]c(nc1C)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-12-14(20(28)24-13(2)23-12)10-19(27)25-16-6-5-7-17-15(16)11-22-26(17)18-8-3-4-9-21-18/h3-4,8-9,11,16H,5-7,10H2,1-2H3,(H,25,27)(H,23,24,28)
• InChIKey: MCKJIXBDLYIJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.8
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.56936073
• LogD (pH = 7.4): 0.5637491
• Log P: 0.5695629
• 摩尔折射率: 105.8554 cm^3
• 极化性: 39.3238 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.217195
• 质子受体: 5