3-{[2-(diethylamino)pyridin-3-yl]methyl}-1-(3-methoxyphenyl)urea

• ChemBase编号: 686985
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(CNC(=O)Nc2cc(OC)ccc2)cccn1)N(CC)CC
• Canonical SMILES: COc1cccc(c1)NC(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-22(5-2)17-14(8-7-11-19-17)13-20-18(23)21-15-9-6-10-16(12-15)24-3/h6-12H,4-5,13H2,1-3H3,(H2,20,21,23)
• InChIKey: KNNAERKEBZQJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(diethylamino)pyridin-3-yl]methyl}-1-(3-methoxyphenyl)urea
• IUPAC传统名: 3-{[2-(diethylamino)pyridin-3-yl]methyl}-1-(3-methoxyphenyl)urea
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-N'-(3-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.130887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1646807
• LogD (pH = 7.4): 2.84163
• Log P: 2.8663335
• 摩尔折射率: 97.6526 cm^3
• 极化性: 36.05756 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.91
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3