N-[3-(1H-indazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 733261
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2nc(ncc2C)NCCCn2ncc3c2cccc3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCCn2ncc3c2cccc3)ncc1C
• InChI: InChI=1S/C19H21N7/c1-14-10-21-19(24-18(14)16-12-22-25(2)13-16)20-8-5-9-26-17-7-4-3-6-15(17)11-23-26/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,20,21,24)
• InChIKey: FQYBQOHETMXVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[3-(1H-indazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.398262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4824574
• LogD (pH = 7.4): 2.4840548
• Log P: 2.4840753
• 摩尔折射率: 125.7564 cm^3
• 极化性: 40.34902 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6