1-(5-methylpyridin-3-yl)-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea

• ChemBase编号: 612344
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(NC1(CN2CCCC2)CCCCC1)Nc1cc(cnc1)C
• Canonical SMILES: O=C(NC1(CCCCC1)CN1CCCC1)Nc1cncc(c1)C
• InChI: InChI=1S/C18H28N4O/c1-15-11-16(13-19-12-15)20-17(23)21-18(7-3-2-4-8-18)14-22-9-5-6-10-22/h11-13H,2-10,14H2,1H3,(H2,20,21,23)
• InChIKey: QVQIFJNPABYTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylpyridin-3-yl)-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea
• IUPAC传统名: 1-(5-methylpyridin-3-yl)-3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea
• 别名: N-(5-methylpyridin-3-yl)-N'-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]urea

理论计算性质

JChem

• Acid pKa: 12.142935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.870792
• LogD (pH = 7.4): 0.5745541
• Log P: 2.544317
• 摩尔折射率: 93.8426 cm^3
• 极化性: 35.69399 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.2
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4