N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 579891
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2c(n3nccc3)cccc2)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H23N5OS/c1-13-10-15(21-18(25)20-13)11-17(24)22(2)12-14-6-3-4-7-16(14)23-9-5-8-19-23/h3-9,13,15H,10-12H2,1-2H3,(H2,20,21,25)/t13-,15+/m1/s1
• InChIKey: WFVMDDHHCYNUBB-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5038052
• LogD (pH = 7.4): 1.5038612
• Log P: 1.5038619
• 摩尔折射率: 103.2862 cm^3
• 极化性: 40.16822 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.31
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5