1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 484540
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: n1c(NC(=O)NCC(c2oc(cc2)C)N(C)C)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C13H19N5O2S/c1-8-5-6-11(20-8)10(18(3)4)7-14-12(19)16-13-15-9(2)17-21-13/h5-6,10H,7H2,1-4H3,(H2,14,15,16,17,19)
• InChIKey: RHPNBLKPXCFVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.27706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3886771
• LogD (pH = 7.4): 1.279403
• Log P: 1.6750726
• 摩尔折射率: 83.4563 cm^3
• 极化性: 30.39634 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.16
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5