1-methyl-1-(quinolin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 505831
• 分子式: C18H15N5OS2
• 平均质量: 381.4746
• 单一同位素质量: 381.07180213
• SMILES: s1c(nnc1NC(=O)N(Cc1nc2c(cc1)cccc2)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1ccc2c(n1)cccc2)C)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C18H15N5OS2/c1-23(11-13-9-8-12-5-2-3-6-14(12)19-13)18(24)20-17-22-21-16(26-17)15-7-4-10-25-15/h2-10H,11H2,1H3,(H,20,22,24)
• InChIKey: JQPDSZZCVOQUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(quinolin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-methyl-1-(quinolin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-methyl-N-(quinolin-2-ylmethyl)-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.238543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5450077
• LogD (pH = 7.4): 3.548921
• Log P: 3.5495768
• 摩尔折射率: 114.1988 cm^3
• 极化性: 40.27115 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.66
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4