4-chloro-1,5-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 548507
• 分子式: C15H19ClN6O2
• 平均质量: 350.80336
• 单一同位素质量: 350.12580156
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H19ClN6O2/c1-10-13(16)14(20-21(10)2)15(23)17-8-11-7-12(19-9-18-11)22-3-5-24-6-4-22/h7,9H,3-6,8H2,1-2H3,(H,17,23)
• InChIKey: ROQGITOCFFPDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.0903 cm^3
• 极化性: 33.649727 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.319917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0063492
• LogD (pH = 7.4): 1.0309442
• Log P: 1.0313141

Provided by Chembridge

• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.27