N-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 499611
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H23N5O/c1-2-10-20-17-7-4-3-6-16(17)18(25)24-13-8-15(9-14-24)23-19-21-11-5-12-22-19/h2-7,11-12,15,20H,1,8-10,13-14H2,(H,21,22,23)
• InChIKey: IDZJCSUNJDEKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{1-[2-(prop-2-en-1-ylamino)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-{1-[2-(allylamino)benzoyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.159417
• LogD (pH = 7.4): 2.1631546
• Log P: 2.1632025
• 摩尔折射率: 102.6114 cm^3
• 极化性: 37.00701 Å^3
• 极化表面积: 70.15 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: 1.8
• LOG S: -3.2
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6