3-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea

• ChemBase编号: 369253
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(Nc1ccccc1)NCC1CN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)CNC(=O)Nc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-18-20-10-8-17(22-18)14-24-11-9-15(13-24)12-21-19(25)23-16-6-4-3-5-7-16/h3-8,10,15H,2,9,11-14H2,1H3,(H2,21,23,25)
• InChIKey: OISLTWCUWUQPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• IUPAC传统名: 3-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• 别名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.588272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6945576
• LogD (pH = 7.4): 2.2282412
• Log P: 2.4713776
• 摩尔折射率: 100.0697 cm^3
• 极化性: 37.75665 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6