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

• ChemBase编号: 590244
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)NC(c2c(nc(nc2)N2CCCCCCC2)C)C)n(ncc1)C
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1ccnn1C
• InChI: InChI=1S/C19H28N6O/c1-14(22-18(26)17-9-10-21-24(17)3)16-13-20-19(23-15(16)2)25-11-7-5-4-6-8-12-25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,22,26)
• InChIKey: BOEWAMJSVAKAEO-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}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-methylpyrazole-3-carboxamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.485062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2619503
• LogD (pH = 7.4): 2.2705538
• Log P: 2.2706647
• 摩尔折射率: 114.8198 cm^3
• 极化性: 38.297974 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.51
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4