(5E)-1-butyl-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase编号: 199813
• 分子式: C22H28N4O5S
• 平均质量: 460.54652
• 单一同位素质量: 460.17804102
• SMILES: N1(C(=S)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CCCC
• Canonical SMILES: CCCCN1C(=S)NC(=O)/C(=C\NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C22H28N4O5S/c1-4-5-7-26-21(28)14(20(27)24-22(26)32)10-23-11-15-17-13(6-8-25(15)2)9-16-18(19(17)29-3)31-12-30-16/h9-10,15,23H,4-8,11-12H2,1-3H3,(H,24,27,32)/b14-10+
• InChIKey: XPHVDJOWXHRHGU-GXDHUFHOSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-1-butyl-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC传统名: (5E)-1-butyl-5-{[({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164255723
• PubChem CID: 6239069

理论计算性质

• Acid pKa: 7.726763
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.78437823
• LogD (pH = 7.4): 1.843809
• Log P: 1.8249143
• 摩尔折射率: 123.3653 cm^3
• 极化性: 47.866447 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds