3-tert-butyl-1-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 562980
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)NC(C)(C)C)CC1
• Canonical SMILES: O=C(NC(C)(C)C)NCC1CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H27N5O/c1-11-13(18-10-17-11)9-20-6-5-12(8-20)7-16-14(21)19-15(2,3)4/h10,12H,5-9H2,1-4H3,(H,17,18)(H2,16,19,21)
• InChIKey: SYTYBWZRLANURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 3-tert-butyl-1-({1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(tert-butyl)-N'-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.011506
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.830421
• LogD (pH = 7.4): -0.96455526
• Log P: -0.12075276
• 摩尔折射率: 84.3473 cm^3
• 极化性: 32.307835 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 0.16
• LOG S: -2.79
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5