1-[(3-methylphenyl)methyl]-3-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 665976
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(NCC1CN(Cc2ccncc2)CC1)NCc1cc(ccc1)C
• Canonical SMILES: O=C(NCc1cccc(c1)C)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O/c1-16-3-2-4-18(11-16)12-22-20(25)23-13-19-7-10-24(15-19)14-17-5-8-21-9-6-17/h2-6,8-9,11,19H,7,10,12-15H2,1H3,(H2,22,23,25)
• InChIKey: FZSXSUIRWIREEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-3-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-3-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(3-methylbenzyl)-N'-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.990431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9790164
• LogD (pH = 7.4): 0.77103496
• Log P: 1.9126084
• 摩尔折射率: 100.6148 cm^3
• 极化性: 38.662613 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: 1.59
• LOG S: -1.73
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6