3-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-(6-methylpyridin-3-yl)urea

• ChemBase编号: 789047
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(c2c(CC1)cccc2)CCCNC(=O)Nc1cnc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(nc1)C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-14-7-8-16(13-20-14)21-18(23)19-10-4-11-22-12-9-15-5-2-3-6-17(15)22/h2-3,5-8,13H,4,9-12H2,1H3,(H2,19,21,23)
• InChIKey: QUVODCYYWXRXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 3-[3-(2,3-dihydroindol-1-yl)propyl]-1-(6-methylpyridin-3-yl)urea
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.456441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8620808
• LogD (pH = 7.4): 2.022116
• Log P: 2.0243974
• 摩尔折射率: 93.6216 cm^3
• 极化性: 34.502586 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.93
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5