N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 347962
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)NCC2Cc3c(O2)c(ccc3)c2nc(C)cnc2C)NC(=S)N1
• InChI: InChI=1S/C22H27N5O2S/c1-12-7-16(27-22(30)26-12)9-19(28)24-11-17-8-15-5-4-6-18(21(15)29-17)20-14(3)23-10-13(2)25-20/h4-6,10,12,16-17H,7-9,11H2,1-3H3,(H,24,28)(H2,26,27,30)/t12-,16+,17?/m1/s1
• InChIKey: QXNRJMVJSFLFFV-KOEKDOOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.181503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0740532
• LogD (pH = 7.4): 1.0740703
• Log P: 1.0740706
• 摩尔折射率: 118.5806 cm^3
• 极化性: 47.570587 Å^3
• 极化表面积: 88.17 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: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -6.61
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 5