5-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 709918
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H20N6O2/c1-12-2-3-15-14(8-12)17(23-22-15)18(25)19-10-13-9-16(21-11-20-13)24-4-6-26-7-5-24/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,25)(H,22,23)
• InChIKey: ZLFSLUMMHFQGGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.41204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6113183
• LogD (pH = 7.4): 1.6319101
• Log P: 1.6363313
• 摩尔折射率: 99.2887 cm^3
• 极化性: 37.361786 Å^3
• 极化表面积: 96.03 Å^2