1-cyclopropyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 194793
• 分子式: C19H21N3O5S
• 平均质量: 403.45214
• 单一同位素质量: 403.12019179
• SMILES: c1(c(n(c(=S)[nH]c1=O)C1CC1)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=S)n(c2O)C2CC2)C)cc2c1OCO2
• InChI: InChI=1S/C19H21N3O5S/c1-21-6-5-9-7-11-15(27-8-26-11)16(25-2)12(9)14(21)13-17(23)20-19(28)22(18(13)24)10-3-4-10/h7,10,14,24H,3-6,8H2,1-2H3,(H,20,23,28)
• InChIKey: PWGHRTPTKRAICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 1-cyclopropyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164250703
• PubChem CID: 3785784

理论计算性质

• Acid pKa: 7.3182673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7978585
• LogD (pH = 7.4): 1.1049263
• Log P: 1.2545702
• 摩尔折射率: 115.0277 cm^3
• 极化性: 41.034664 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conform isomers
• 分类: Derivatives & analogs of Natural Compounds