N-[(4-cyanophenyl)methyl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 518633
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H14N4O2/c17-7-10-1-3-11(4-2-10)8-19-15(21)13-9-18-14(12-5-6-12)20-16(13)22/h1-4,9,12H,5-6,8H2,(H,19,21)(H,18,20,22)
• InChIKey: OUEFWTDVEJYDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyanophenyl)methyl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-cyanophenyl)methyl]-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(4-cyanobenzyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.648066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8549839
• LogD (pH = 7.4): 0.8341833
• Log P: 0.8552581
• 摩尔折射率: 79.8763 cm^3
• 极化性: 30.19425 Å^3
• 极化表面积: 94.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.75
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 4