N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 698855
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)c1cnc(nc1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cnc(nc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C19H19N5O/c1-23-12-14(9-22-23)13-24(17-7-8-17)19(25)16-10-20-18(21-11-16)15-5-3-2-4-6-15/h2-6,9-12,17H,7-8,13H2,1H3
• InChIKey: QFRDLFDTVSIWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1511774
• LogD (pH = 7.4): 2.1512594
• Log P: 2.1512604
• 摩尔折射率: 117.7324 cm^3
• 极化性: 36.44689 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.31
• LOG S: -2.75
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5