N-methyl-2-(methylamino)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 431853
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)NC)C)c1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H18N6O/c1-18-17-19-9-14(10-20-17)16(24)22(2)11-13-8-21-23(12-13)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,18,19,20)
• InChIKey: IVMSBUYRZHWBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-methyl-2-(methylamino)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.817843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3094585
• LogD (pH = 7.4): 1.3095821
• Log P: 1.3095837
• 摩尔折射率: 94.7082 cm^3
• 极化性: 34.706043 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5