3-ethyl-1-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 323412
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H25N5O/c1-3-18-17(23)19-10-13-8-9-22(11-13)12-16-20-14-6-4-5-7-15(14)21(16)2/h4-7,13H,3,8-12H2,1-2H3,(H2,18,19,23)
• InChIKey: UUMYKQXOAPJYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-ethyl-N'-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 15.170987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2555076
• LogD (pH = 7.4): 0.4175462
• Log P: 0.832295
• 摩尔折射率: 91.0007 cm^3
• 极化性: 36.12375 Å^3
• 极化表面积: 62.19 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: 1.86
• LOG S: -3.09
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5