2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 685278
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(=O)n(CC(=O)NCC(N2CCCCC2)c2cnccc2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C18H23N5O2/c24-17(14-23-11-5-8-20-18(23)25)21-13-16(15-6-4-7-19-12-15)22-9-2-1-3-10-22/h4-8,11-12,16H,1-3,9-10,13-14H2,(H,21,24)
• InChIKey: XJOHTTOSRWYRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.149398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3439488
• LogD (pH = 7.4): -0.61929506
• Log P: -0.09243521
• 摩尔折射率: 95.066 cm^3
• 极化性: 36.347897 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -1.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6