2-cyclopropyl-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 444717
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-23(11-13-9-21-24(12-13)15-5-3-2-4-6-15)19(26)16-10-20-17(14-7-8-14)22-18(16)25/h2-6,9-10,12,14H,7-8,11H2,1H3,(H,20,22,25)
• InChIKey: KDBAKNLDSOMBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-4-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.947172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3084868
• LogD (pH = 7.4): 1.2979102
• Log P: 1.3086565
• 摩尔折射率: 97.4131 cm^3
• 极化性: 37.265114 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.25
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5