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

• ChemBase编号: 194732
• 分子式: C27H30N4O5S
• 平均质量: 522.6159
• 单一同位素质量: 522.19369108
• SMILES: N1(C(=S)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=S)N(C2=O)c2ccc(cc2)C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C27H30N4O5S/c1-15(2)16-5-7-18(8-6-16)31-26(33)19(25(32)29-27(31)37)12-28-13-20-22-17(9-10-30(20)3)11-21-23(24(22)34-4)36-14-35-21/h5-8,11-12,15,20,28H,9-10,13-14H2,1-4H3,(H,29,32,37)/b19-12-
• InChIKey: STGCPQUPUMETKG-UNOMPAQXSA-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-[4-(propan-2-yl)phenyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC传统名: (5Z)-1-(4-isopropylphenyl)-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: 164250642
• PubChem CID: 5795799

理论计算性质

• Acid pKa: 6.6693335
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3581686
• LogD (pH = 7.4): 3.1952853
• Log P: 3.2733903
• 摩尔折射率: 143.4601 cm^3
• 极化性: 55.507175 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: false

分子性质

产品相关信息

• 简要说明: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds