3-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea

• ChemBase编号: 677624
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(Nc1ccccc1)NCC1CN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-2-16-8-9-19(21-12-16)15-24-11-10-17(14-24)13-22-20(25)23-18-6-4-3-5-7-18/h3-9,12,17H,2,10-11,13-15H2,1H3,(H2,22,23,25)
• InChIKey: OOCNOYQHICZSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• IUPAC传统名: 3-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.588273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6218906
• LogD (pH = 7.4): 2.3033855
• Log P: 2.7317443
• 摩尔折射率: 101.6394 cm^3
• 极化性: 38.65377 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.48
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6