4-(4-methoxypyrimidin-2-yl)-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide

• ChemBase编号: 486338
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(N2CCN(C(=O)Nc3cc4n(ncc4cc3)C)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C18H21N7O2/c1-23-15-11-14(4-3-13(15)12-20-23)21-18(26)25-9-7-24(8-10-25)17-19-6-5-16(22-17)27-2/h3-6,11-12H,7-10H2,1-2H3,(H,21,26)
• InChIKey: RUBKXKPOCHYSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxypyrimidin-2-yl)-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxypyrimidin-2-yl)-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
• 别名: 4-(4-methoxypyrimidin-2-yl)-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.976186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6544126
• LogD (pH = 7.4): 1.7011689
• Log P: 1.7018025
• 摩尔折射率: 114.5578 cm^3
• 极化性: 38.68556 Å^3
• 极化表面积: 88.41 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: 2.08
• LOG S: -3.65
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3