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

• ChemBase编号: 692517
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1n(c2c(c1CNC(=O)c1cnc(nc1)c1ccncc1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H18N6O/c1-2-26-18-6-4-3-5-16(18)17(25-26)13-24-20(27)15-11-22-19(23-12-15)14-7-9-21-10-8-14/h3-12H,2,13H2,1H3,(H,24,27)
• InChIKey: GMGZFQXRXCXPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.928715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8483577
• LogD (pH = 7.4): 1.8502886
• Log P: 1.8503145
• 摩尔折射率: 124.0217 cm^3
• 极化性: 40.1112 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: 2.03
• LOG S: -3.55
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5