2,6-dimethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]pyrimidine-4-carboxamide

• ChemBase编号: 764979
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-11-14(21-13(2)20-12)19(26)22-18-17-15(24(3)23-18)5-4-6-16(17)25-7-9-27-10-8-25/h4-6,11H,7-10H2,1-3H3,(H,22,23,26)
• InChIKey: QSYBSGKSMIOXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.376773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1764987
• LogD (pH = 7.4): 2.1764734
• Log P: 2.1765177
• 摩尔折射率: 116.1474 cm^3
• 极化性: 39.228233 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.13
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3