1-(2-methoxypyridin-3-yl)-3-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea

• ChemBase编号: 563706
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1c(nccc1)OC)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: COc1ncccc1NC(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-6-3-4-7-17(15)16-9-12-24(14-16)13-11-22-20(25)23-18-8-5-10-21-19(18)26-2/h3-8,10,16H,9,11-14H2,1-2H3,(H2,22,23,25)
• InChIKey: YAPOKTXTIDWWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridin-3-yl)-3-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea
• IUPAC传统名: 1-(2-methoxypyridin-3-yl)-3-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea
• 别名: N-(2-methoxypyridin-3-yl)-N'-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.153726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13732572
• LogD (pH = 7.4): 1.6100317
• Log P: 2.7568407
• 摩尔折射率: 104.2821 cm^3
• 极化性: 39.253803 Å^3
• 极化表面积: 66.49 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: 3.38
• LOG S: -4.67
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6