3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[3-(pyridin-3-yl)phenyl]urea

• ChemBase编号: 605735
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Nc1cc(c2cnccc2)ccc1
• Canonical SMILES: CN(CCN(C(=O)Nc1cccc(c1)c1cccnc1)CC1CCCO1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(2)11-12-25(16-20-9-5-13-27-20)21(26)23-19-8-3-6-17(14-19)18-7-4-10-22-15-18/h3-4,6-8,10,14-15,20H,5,9,11-13,16H2,1-2H3,(H,23,26)
• InChIKey: XKYIPHYLUKCFFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.244503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7200437
• LogD (pH = 7.4): 1.0932966
• Log P: 2.1915493
• 摩尔折射率: 108.6442 cm^3
• 极化性: 42.6282 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7