2-cyclopropyl-6-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 436719
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H17N5O2S/c1-7(2)11-10(22-19-18-11)6-16-13(20)9-5-15-12(8-3-4-8)17-14(9)21/h5,7-8H,3-4,6H2,1-2H3,(H,16,20)(H,15,17,21)
• InChIKey: YUVXDJSBXNDHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.095093
• LogD (pH = 7.4): 1.0845054
• Log P: 1.0952313
• 摩尔折射率: 82.0297 cm^3
• 极化性: 30.82839 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.08
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5