1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 540929
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1c(NC(=O)N(C(c2cnccc2)CCCC)C)snc1C
• Canonical SMILES: CCCCC(N(C(=O)Nc1snc(n1)C)C)c1cccnc1
• InChI: InChI=1S/C15H21N5OS/c1-4-5-8-13(12-7-6-9-16-10-12)20(3)15(21)18-14-17-11(2)19-22-14/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,17,18,19,21)
• InChIKey: NPROJTYVILWHMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0782633
• LogD (pH = 7.4): 3.1457908
• Log P: 3.1473753
• 摩尔折射率: 89.111 cm^3
• 极化性: 32.963356 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.05
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6