1-methyl-3-(5-methylpyridin-3-yl)-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 487305
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(N(CC1OCCCC1)C)Nc1cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)NC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C14H21N3O2/c1-11-7-12(9-15-8-11)16-14(18)17(2)10-13-5-3-4-6-19-13/h7-9,13H,3-6,10H2,1-2H3,(H,16,18)
• InChIKey: MBJBLMFVQFDOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(5-methylpyridin-3-yl)-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 1-methyl-3-(5-methylpyridin-3-yl)-1-(oxan-2-ylmethyl)urea
• 别名: N-methyl-N'-(5-methylpyridin-3-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.063008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4100509
• LogD (pH = 7.4): 1.4826297
• Log P: 1.4836694
• 摩尔折射率: 75.1311 cm^3
• 极化性: 28.231882 Å^3
• 极化表面积: 54.46 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: 1.05
• LOG S: -2.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3