3-[2-(diethylamino)ethyl]-3-methyl-1-[3-(pyridin-3-yl)phenyl]urea

• ChemBase编号: 833396
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(Nc1cc(c2cnccc2)ccc1)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)Nc1cccc(c1)c1cccnc1)C)CC
• InChI: InChI=1S/C19H26N4O/c1-4-23(5-2)13-12-22(3)19(24)21-18-10-6-8-16(14-18)17-9-7-11-20-15-17/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,21,24)
• InChIKey: QFHBSMOLVGGZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(diethylamino)ethyl]-3-methyl-1-[3-(pyridin-3-yl)phenyl]urea
• IUPAC传统名: 3-[2-(diethylamino)ethyl]-3-methyl-1-[3-(pyridin-3-yl)phenyl]urea
• 别名: N-[2-(diethylamino)ethyl]-N-methyl-N'-(3-pyridin-3-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.282868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77863556
• LogD (pH = 7.4): 0.8670724
• Log P: 2.486576
• 摩尔折射率: 99.8867 cm^3
• 极化性: 39.0097 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.66
• LOG S: -3.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7