1-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 369617
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C15H23ClN4O/c1-11(2)19-15(21)18-8-13-5-6-20(10-13)9-12-3-4-14(16)17-7-12/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H2,18,19,21)
• InChIKey: PEDDTYLQDCERAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• 别名: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.646293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.78788906
• LogD (pH = 7.4): 0.87677693
• Log P: 1.2723187
• 摩尔折射率: 85.9945 cm^3
• 极化性: 32.92351 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: 0.91
• LOG S: -2.24
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5