2-(1H-indazol-1-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 699397
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(ncc2c1cccc2)CC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H20N6O/c1-14(18-12-23-21(26-15(18)2)16-7-9-22-10-8-16)25-20(28)13-27-19-6-4-3-5-17(19)11-24-27/h3-12,14H,13H2,1-2H3,(H,25,28)
• InChIKey: PTFPHLNHRFTMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-(1H-indazol-1-yl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.503039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.904498
• LogD (pH = 7.4): 1.9072014
• Log P: 1.9072363
• 摩尔折射率: 127.634 cm^3
• 极化性: 42.171932 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.71
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5