N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 851323
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc2c(n1CC)cccc2)CNC(=O)c1nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CCn1c(CNC(=O)c2cc(CC(C)C)[nH]c(=O)n2)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-4-24-16-8-6-5-7-14(16)22-17(24)11-20-18(25)15-10-13(9-12(2)3)21-19(26)23-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,20,25)(H,21,23,26)
• InChIKey: GORMMSWAQHYGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.017003
• LogD (pH = 7.4): 2.1030297
• Log P: 2.106561
• 摩尔折射率: 100.0572 cm^3
• 极化性: 38.832134 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.43
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6