N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-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: 416838
• 分子式: C21H24ClN5O2S2
• 平均质量: 478.03056
• 单一同位素质量: 477.10599471
• SMILES: C1(=S)N[C@H](CC(=O)NCC2Oc3c(cc(c4nc(ncc4)SC)cc3Cl)C2)C[C@H](N1)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C21H24ClN5O2S2/c1-11-5-14(26-20(30)25-11)9-18(28)24-10-15-7-13-6-12(8-16(22)19(13)29-15)17-3-4-23-21(27-17)31-2/h3-4,6,8,11,14-15H,5,7,9-10H2,1-2H3,(H,24,28)(H2,25,26,30)/t11-,14+,15?/m1/s1
• InChIKey: ULOYARYVCQZYAH-IFVPNFOKSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-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-chloro-5-[2-(methylsulfanyl)pyrimidin-4-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-chloro-5-[2-(methylthio)-4-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: 14.062214
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2338398
• LogD (pH = 7.4): 3.2342079
• Log P: 3.2342126
• 摩尔折射率: 127.8854 cm^3
• 极化性: 50.840244 Å^3
• 极化表面积: 88.17 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: 4
• 质子供体: 3
• Log P: 3.64
• LOG S: -8.04
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 5