3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 527611
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C17H24N6O2/c1-3-4-23-11-15(13(2)21-23)17(24)18-10-14-9-16(20-12-19-14)22-5-7-25-8-6-22/h9,11-12H,3-8,10H2,1-2H3,(H,18,24)
• InChIKey: VEEQMBZDHMYQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.307733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.827458
• LogD (pH = 7.4): 0.8522326
• Log P: 0.8525583
• 摩尔折射率: 107.3719 cm^3
• 极化性: 35.336487 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.22
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6