3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 847909
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: s1c(nnc1CCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)N
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H24N6O2S/c1-23-10-7-14(8-11-23)25-13-4-2-12(3-5-13)20-17(24)19-9-6-15-21-22-16(18)26-15/h2-5,14H,6-11H2,1H3,(H2,18,22)(H2,19,20,24)
• InChIKey: MHNWINHIOCHRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.889854
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3034132
• LogD (pH = 7.4): -0.5677044
• Log P: 0.635244
• 摩尔折射率: 104.5526 cm^3
• 极化性: 38.398083 Å^3
• 极化表面积: 105.4 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: 5
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.85
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6