3-(6-cyanopyridin-3-yl)-1-cyclohexyl-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 571362
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H21N5O/c20-12-15-9-10-16(13-22-15)23-19(25)24(18-7-2-1-3-8-18)14-17-6-4-5-11-21-17/h4-6,9-11,13,18H,1-3,7-8,14H2,(H,23,25)
• InChIKey: RCWAPEDWXUPYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-cyanopyridin-3-yl)-1-cyclohexyl-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(6-cyanopyridin-3-yl)-1-cyclohexyl-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(6-cyanopyridin-3-yl)-N-cyclohexyl-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.971769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7189567
• LogD (pH = 7.4): 2.7363422
• Log P: 2.73658
• 摩尔折射率: 95.5315 cm^3
• 极化性: 36.2967 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.84
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4