3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 836054
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H19N7O2/c1-10-8-14(24)20-16(19-10)18-6-5-17-15(25)12-9-11(21-22-12)13-4-3-7-23(13)2/h3-4,7-9H,5-6H2,1-2H3,(H,17,25)(H,21,22)(H2,18,19,20,24)
• InChIKey: UOCSWJBHLNEUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.916872
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.023645654
• LogD (pH = 7.4): 0.03866612
• Log P: 0.05107863
• 摩尔折射率: 94.6684 cm^3
• 极化性: 35.401436 Å^3
• 极化表面积: 116.2 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.95
• LOG S: -2.19
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 6