N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 702529
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H18N6O2/c1-11-10-15(24)22-17(21-11)19-9-8-18-16(25)13-4-2-12(3-5-13)14-6-7-20-23-14/h2-7,10H,8-9H2,1H3,(H,18,25)(H,20,23)(H2,19,21,22,24)
• InChIKey: BRYOYZZYENKENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.10201
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.87375194
• LogD (pH = 7.4): 0.89945376
• Log P: 0.9075162
• 摩尔折射率: 95.2579 cm^3
• 极化性: 35.911427 Å^3
• 极化表面积: 111.27 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: 4
• Log P: 0.33
• LOG S: -3.26
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 6