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

• ChemBase编号: 572670
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1([nH]nc(c1)C)C(=O)NC(c1c(nc(nc1)N1CCCCCCC1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C19H28N6O/c1-13-11-17(24-23-13)18(26)21-14(2)16-12-20-19(22-15(16)3)25-9-7-5-4-6-8-10-25/h11-12,14H,4-10H2,1-3H3,(H,21,26)(H,23,24)
• InChIKey: YLZNJVGGUJFQFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.868785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2694726
• LogD (pH = 7.4): 2.2768087
• Log P: 2.2783587
• 摩尔折射率: 104.1953 cm^3
• 极化性: 38.298496 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4