N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 436906
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC
• Canonical SMILES: CCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H27N5OS/c1-4-24(18(25)11-14-10-13(3)20-19(26)21-14)8-7-17-22-15-6-5-12(2)9-16(15)23-17/h5-6,9,13-14H,4,7-8,10-11H2,1-3H3,(H,22,23)(H2,20,21,26)/t13-,14+/m1/s1
• InChIKey: RSNKTTRDJDMGLB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-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-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-ethyl-N-[2-(5-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: 12.072679
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.4447001
• LogD (pH = 7.4): 1.8745444
• Log P: 1.8847102
• 摩尔折射率: 107.6512 cm^3
• 极化性: 42.862446 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.93
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6