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

• ChemBase编号: 618389
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n1c(NC(=O)NC2CCN(Cc3ncccc3)CC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C15H20N6OS/c1-11-17-15(23-20-11)19-14(22)18-12-5-8-21(9-6-12)10-13-4-2-3-7-16-13/h2-4,7,12H,5-6,8-10H2,1H3,(H2,17,18,19,20,22)
• InChIKey: IHTBXAJEKJEOHT-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-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 10.273131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30706483
• LogD (pH = 7.4): 1.1616583
• Log P: 1.3608801
• 摩尔折射率: 90.9984 cm^3
• 极化性: 33.77664 Å^3
• 极化表面积: 83.04 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: 0.68
• LOG S: -0.91
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4