1-ethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 588374
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ncnc(c1)N1CCOCC1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-24-16(10-15(22-24)13(2)3)18(25)19-11-14-9-17(21-12-20-14)23-5-7-26-8-6-23/h9-10,12-13H,4-8,11H2,1-3H3,(H,19,25)
• InChIKey: HXVYKFUNVXLOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2250595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4685243
• LogD (pH = 7.4): 1.4932346
• Log P: 1.4935592
• 摩尔折射率: 111.9268 cm^3
• 极化性: 37.17057 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: -0.04
• LOG S: -3.09
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6