3-(propan-2-yl)-1-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 413726
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c2c(ccc1CN1CC(CNC(=O)NC(C)C)CC1)cccc2
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)21-19(24)20-11-15-9-10-23(12-15)13-17-8-7-16-5-3-4-6-18(16)22-17/h3-8,14-15H,9-13H2,1-2H3,(H2,20,21,24)
• InChIKey: UVXCSCQQAUPXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 3-isopropyl-1-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-isopropyl-N'-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.132325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5309707
• LogD (pH = 7.4): 1.2292541
• Log P: 1.9048959
• 摩尔折射率: 95.6844 cm^3
• 极化性: 38.524765 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.94
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5