3-(6-chloropyridin-3-yl)-1-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]urea

• ChemBase编号: 453419
• 分子式: C14H19ClN4O
• 平均质量: 294.77986
• 单一同位素质量: 294.12473893
• SMILES: C(=O)(Nc1cnc(Cl)cc1)NCCC1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)CCNC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C14H19ClN4O/c1-19-8-5-11(6-9-19)4-7-16-14(20)18-12-2-3-13(15)17-10-12/h2-3,5,10H,4,6-9H2,1H3,(H2,16,18,20)
• InChIKey: ZPKDMOIZZSPVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloropyridin-3-yl)-1-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]urea
• IUPAC传统名: 3-(6-chloropyridin-3-yl)-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea
• 别名: N-(6-chloropyridin-3-yl)-N'-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.248067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7887888
• LogD (pH = 7.4): -0.12111531
• Log P: 1.311986
• 摩尔折射率: 83.8467 cm^3
• 极化性: 30.83241 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.35
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4