4-ethyl-1-methyl-3-[(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 699519
• 分子式: C18H30N6O2S
• 平均质量: 394.5348
• 单一同位素质量: 394.21509523
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C[C@H]2NC(=S)N[C@@H](C2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C[C@@H]2C[C@@H](C)NC(=S)N2)nn(c1=O)C
• InChI: InChI=1S/C18H30N6O2S/c1-4-24-15(21-22(3)18(24)26)10-13-5-7-23(8-6-13)16(25)11-14-9-12(2)19-17(27)20-14/h12-14H,4-11H2,1-3H3,(H2,19,20,27)/t12-,14+/m1/s1
• InChIKey: NHTQJHZVXUAQIK-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)methyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[(1-{[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetyl}piperidin-4-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42292964
• LogD (pH = 7.4): 0.42292976
• Log P: 0.42292982
• 摩尔折射率: 108.3328 cm^3
• 极化性: 41.709923 Å^3
• 极化表面积: 80.28 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: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.46
• 极化表面积: 84.19 Å^2
• 可自由旋转的化学键: 5