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

• ChemBase编号: 194717
• 分子式: C21H24N4O5S
• 平均质量: 444.50406
• 单一同位素质量: 444.14674089
• SMILES: N1(C(=S)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CC=C
• Canonical SMILES: C=CCN1C(=S)NC(=O)/C(=C/NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C21H24N4O5S/c1-4-6-25-20(27)13(19(26)23-21(25)31)9-22-10-14-16-12(5-7-24(14)2)8-15-17(18(16)28-3)30-11-29-15/h4,8-9,14,22H,1,5-7,10-11H2,2-3H3,(H,23,26,31)/b13-9-
• InChIKey: OVRNIVRDIZVVTQ-LCYFTJDESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250627
• PubChem CID: 16398381

理论计算性质

• Acid pKa: 7.720046
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.19168228
• LogD (pH = 7.4): 1.2485008
• Log P: 1.2309189
• 摩尔折射率: 118.6544 cm^3
• 极化性: 45.78543 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 6
• 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