N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(morpholin-4-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 346094
• 分子式: C16H19N9O2
• 平均质量: 369.38116
• 单一同位素质量: 369.16617089
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(Cn1ncc(c1)c1ncnc(c1)N1CCOCC1)Nc1cnn(n1)C
• InChI: InChI=1S/C16H19N9O2/c1-23-19-8-14(22-23)21-16(26)10-25-9-12(7-20-25)13-6-15(18-11-17-13)24-2-4-27-5-3-24/h6-9,11H,2-5,10H2,1H3,(H,21,22,26)
• InChIKey: PVWZXFYDUKIBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(morpholin-4-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-{4-[6-(morpholin-4-yl)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• 别名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.07
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: -0.15

JChem

• 摩尔折射率: 122.7139 cm^3
• 极化性: 36.987164 Å^3
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.827722
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.24115862
• LogD (pH = 7.4): 0.25326216
• Log P: 0.25357482