5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 425924
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2nc(ncc2OC)NCCc2c3c(n[nH]2)CCCC3)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H23N7O/c1-25-15(8-10-21-25)17-16(26-2)11-20-18(22-17)19-9-7-14-12-5-3-4-6-13(12)23-24-14/h8,10-11H,3-7,9H2,1-2H3,(H,23,24)(H,19,20,22)
• InChIKey: XRNOMPSOPQUUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.960018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.754307
• LogD (pH = 7.4): 1.7592896
• Log P: 1.7593534
• 摩尔折射率: 112.9717 cm^3
• 极化性: 38.207573 Å^3
• 极化表面积: 93.54 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: 2
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6