1-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 559625
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C(=O)(NCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H25N5O2/c1-12-9-14(10-13(2)18-12)20-5-7-21(8-6-20)15(22)11-17-16(23)19(3)4/h9-10H,5-8,11H2,1-4H3,(H,17,23)
• InChIKey: FTRTXPMXAXSJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.642184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7025087
• LogD (pH = 7.4): -2.403179
• Log P: -0.79110515
• 摩尔折射率: 89.1076 cm^3
• 极化性: 33.52162 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.02
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3