N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 338166
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)NCCc2nc3c([nH]2)cccc3C)NC(=S)N1
• InChI: InChI=1S/C17H23N5OS/c1-10-4-3-5-13-16(10)22-14(21-13)6-7-18-15(23)9-12-8-11(2)19-17(24)20-12/h3-5,11-12H,6-9H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)/t11-,12+/m1/s1
• InChIKey: QUDHULMCMAZHOK-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.309381
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 0.92276156
• LogD (pH = 7.4): 1.2961692
• Log P: 1.3042262
• 摩尔折射率: 98.0059 cm^3
• 极化性: 39.17544 Å^3
• 极化表面积: 81.84 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: 4
• Log P: 0.66
• LOG S: -2.28
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5