N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 851457
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cnc(nc1)c1ccncc1)nn2C)C
• InChI: InChI=1S/C21H20N6O2/c1-13(2)29-17-6-4-5-16-18(17)20(26-27(16)3)25-21(28)15-11-23-19(24-12-15)14-7-9-22-10-8-14/h4-13H,1-3H3,(H,25,26,28)
• InChIKey: ISPBTDQYAWERRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.887546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8507676
• LogD (pH = 7.4): 2.852471
• Log P: 2.852631
• 摩尔折射率: 132.6852 cm^3
• 极化性: 42.81302 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.28
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5