N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 476650
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C14H20N6O2/c1-9(2)20-8-11(7-17-20)13(22)15-4-5-16-14-18-10(3)6-12(21)19-14/h6-9H,4-5H2,1-3H3,(H,15,22)(H2,16,18,19,21)
• InChIKey: KUXGSEIBCAWGLG-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}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101947
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25350752
• LogD (pH = 7.4): -0.23642938
• Log P: -0.22850044
• 摩尔折射率: 94.8771 cm^3
• 极化性: 30.48028 Å^3
• 极化表面积: 100.41 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: 3
• Log P: -0.32
• LOG S: -2.46
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6