N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-chloro-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 375728
• 分子式: C16H23ClN6O
• 平均质量: 350.84642
• 单一同位素质量: 350.16218707
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2[nH]nc(c2Cl)C)cc(n1)C
• InChI: InChI=1S/C16H23ClN6O/c1-4-5-6-12-20-10(2)9-13(21-12)18-7-8-19-16(24)15-14(17)11(3)22-23-15/h9H,4-8H2,1-3H3,(H,19,24)(H,22,23)(H,18,20,21)
• InChIKey: AMKGNFVXTISGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-chloro-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-chloro-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-chloro-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.401752
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.80838394
• LogD (pH = 7.4): 2.0219607
• Log P: 2.0058913
• 摩尔折射率: 97.2997 cm^3
• 极化性: 35.388924 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.54
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8