3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 415810
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(sc(nn1)C)NC(=O)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C16H21N5OS/c1-12-19-20-16(23-12)18-15(22)17-10-13-5-4-6-14(9-13)11-21-7-2-3-8-21/h4-6,9H,2-3,7-8,10-11H2,1H3,(H2,17,18,20,22)
• InChIKey: OOWMXNCVSKLIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-[3-(pyrrolidin-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.378808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5601139
• LogD (pH = 7.4): -0.11368507
• Log P: 1.528423
• 摩尔折射率: 94.4359 cm^3
• 极化性: 34.64044 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.69
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5