4-phenyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 462799
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: C(=O)(c1c(nc(nc1)N)c1ccccc1)N1C(c2cnccc2)CCCC1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H21N5O/c22-21-24-14-17(19(25-21)15-7-2-1-3-8-15)20(27)26-12-5-4-10-18(26)16-9-6-11-23-13-16/h1-3,6-9,11,13-14,18H,4-5,10,12H2,(H2,22,24,25)
• InChIKey: JUWWJRRFQHEUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-phenyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-phenyl-5-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.799715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5777876
• LogD (pH = 7.4): 2.646629
• Log P: 2.6475976
• 摩尔折射率: 105.2726 cm^3
• 极化性: 40.647156 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.56
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3