1-{3-[(pyridin-3-yl)amino]propyl}-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 505201
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)NCCCNc1cnccc1
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCCNc1cccnc1
• InChI: InChI=1S/C19H24N4O/c24-19(22-13-5-12-21-16-8-4-11-20-14-16)23-18-10-3-7-15-6-1-2-9-17(15)18/h3-4,7-8,10-11,14,21H,1-2,5-6,9,12-13H2,(H2,22,23,24)
• InChIKey: CTILBJLVQWYFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(pyridin-3-yl)amino]propyl}-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 1-[3-(pyridin-3-ylamino)propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-[3-(pyridin-3-ylamino)propyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.686623
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3609302
• LogD (pH = 7.4): 2.6637383
• Log P: 2.6701272
• 摩尔折射率: 98.9679 cm^3
• 极化性: 36.344215 Å^3
• 极化表面积: 66.05 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: 2
• 质子供体: 3
• Log P: 2.54
• LOG S: -3.73
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6