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

• ChemBase编号: 457634
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)N1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)N1CCOCC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-24(14-16-11-23-26(15-16)18-5-3-2-4-6-18)19(27)17-12-21-20(22-13-17)25-7-9-28-10-8-25/h2-6,11-13,15H,7-10,14H2,1H3
• InChIKey: DBORHWAABGNHKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7262678
• LogD (pH = 7.4): 1.7263479
• Log P: 1.7263489
• 摩尔折射率: 108.0175 cm^3
• 极化性: 40.20084 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.96
• LOG S: -2.78
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5