3-(2-cyclopropylphenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

• ChemBase编号: 605517
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)NCCCNc1ncc(cc1)C
• Canonical SMILES: O=C(Nc1ccccc1C1CC1)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C19H24N4O/c1-14-7-10-18(22-13-14)20-11-4-12-21-19(24)23-17-6-3-2-5-16(17)15-8-9-15/h2-3,5-7,10,13,15H,4,8-9,11-12H2,1H3,(H,20,22)(H2,21,23,24)
• InChIKey: WVAXBKCIOVDKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropylphenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• IUPAC传统名: 3-(2-cyclopropylphenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• 别名: N-(2-cyclopropylphenyl)-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.603084
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8877616
• LogD (pH = 7.4): 2.9600227
• Log P: 3.1070352
• 摩尔折射率: 99.229 cm^3
• 极化性: 36.34381 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.81
• LOG S: -4.82
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7