4-(2-ethoxyphenyl)-6-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 412019
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: C1(=C(NC(=O)NC1c1c(OCC)cccc1)C)C(=O)NCc1c(nns1)C
• Canonical SMILES: CCOc1ccccc1C1NC(=O)NC(=C1C(=O)NCc1snnc1C)C
• InChI: InChI=1S/C18H21N5O3S/c1-4-26-13-8-6-5-7-12(13)16-15(11(3)20-18(25)21-16)17(24)19-9-14-10(2)22-23-27-14/h5-8,16H,4,9H2,1-3H3,(H,19,24)(H2,20,21,25)
• InChIKey: UUDRTWBEHTZUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-6-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(2-ethoxyphenyl)-6-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(2-ethoxyphenyl)-6-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.456644
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6971562
• LogD (pH = 7.4): 0.6971541
• Log P: 0.6971575
• 摩尔折射率: 103.1331 cm^3
• 极化性: 38.515842 Å^3

Provided by Chembridge

• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 2.43
• LOG S: -4.1