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

• ChemBase编号: 574355
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: n1c(NC(=O)NC2(CN3CCOCC3)CCCC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C14H23N5O2S/c1-11-15-13(22-18-11)16-12(20)17-14(4-2-3-5-14)10-19-6-8-21-9-7-19/h2-10H2,1H3,(H2,15,16,17,18,20)
• InChIKey: JRROGWXFZGASTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.264721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.056894805
• LogD (pH = 7.4): 1.3468907
• Log P: 1.4652275
• 摩尔折射率: 87.0102 cm^3
• 极化性: 32.454956 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.4
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4