1-(6-chloropyridin-3-yl)-3-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 620713
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: C(=O)(Nc1cnc(Cl)cc1)NCC1CN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(Nc1ccc(nc1)Cl)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C17H20ClN5O/c18-16-2-1-15(10-20-16)22-17(24)21-9-14-5-8-23(12-14)11-13-3-6-19-7-4-13/h1-4,6-7,10,14H,5,8-9,11-12H2,(H2,21,22,24)
• InChIKey: XHPZFHWASGKFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridin-3-yl)-3-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(6-chloropyridin-3-yl)-3-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(6-chloropyridin-3-yl)-N'-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.247962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5927942
• LogD (pH = 7.4): 0.15725404
• Log P: 1.2988318
• 摩尔折射率: 96.2286 cm^3
• 极化性: 36.083397 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.75
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5