N-{[7-(4,6-dimethylpyrimidin-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: 391953
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)C[C@H]2NC(=S)N[C@@H](C2)C)nc(cc(n1)C)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)NCC2Cc3c(O2)c(ccc3)c2nc(C)cc(n2)C)NC(=S)N1
• InChI: InChI=1S/C22H27N5O2S/c1-12-7-13(2)25-21(24-12)18-6-4-5-15-9-17(29-20(15)18)11-23-19(28)10-16-8-14(3)26-22(30)27-16/h4-7,14,16-17H,8-11H2,1-3H3,(H,23,28)(H2,26,27,30)/t14-,16+,17?/m1/s1
• InChIKey: LKWMYSFQRKWQKW-UMFITKPXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-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-(4,6-dimethylpyrimidin-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-(4,6-dimethyl-2-pyrimidinyl)-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: 14.182178
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0836108
• LogD (pH = 7.4): 2.0843732
• Log P: 2.084383
• 摩尔折射率: 130.2056 cm^3
• 极化性: 46.892857 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: 2.67
• LOG S: -6.54
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 5