2-(1H-indazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 685899
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(ncc2c1cccc2)CC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H20N6O2/c25-18(12-24-16-4-2-1-3-14(16)10-22-24)19-11-15-9-17(21-13-20-15)23-5-7-26-8-6-23/h1-4,9-10,13H,5-8,11-12H2,(H,19,25)
• InChIKey: LMTJQIWAEJBJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(1H-indazol-1-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.15
• LOG S: -2.95
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.6561439
• LogD (pH = 7.4): 0.6808115
• Log P: 0.6811361
• 摩尔折射率: 108.6639 cm^3
• 极化性: 37.63988 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.180828
• 质子受体: 6
• 质子供体: 1