2-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 493034
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c1-23(10-14-20-16(22-26-14)11-5-3-2-4-6-11)18(25)13-9-19-15(12-7-8-12)21-17(13)24/h2-6,9,12H,7-8,10H2,1H3,(H,19,21,24)
• InChIKey: SBIPUFBWKQOHHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7991209
• LogD (pH = 7.4): 1.7881734
• Log P: 1.7992632
• 摩尔折射率: 104.4056 cm^3
• 极化性: 35.612495 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.51
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5