3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 784178
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1cc(N3CCOCC3)ncn1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H18N8O2/c1-23-15-13(21-22-23)6-11(8-17-15)16(25)18-9-12-7-14(20-10-19-12)24-2-4-26-5-3-24/h6-8,10H,2-5,9H2,1H3,(H,18,25)
• InChIKey: AXTGQIFWTVGPCN-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}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.968514
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.009465768
• LogD (pH = 7.4): 0.015176103
• Log P: 0.015499811
• 摩尔折射率: 105.6162 cm^3
• 极化性: 35.000805 Å^3
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.96
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 4