1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 324053
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(=O)n(CC(=O)N2CCC(C(=O)NCc3ncccc3)CC2)cccn1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cn1cccnc1=O)NCc1ccccn1
• InChI: InChI=1S/C18H21N5O3/c24-16(13-23-9-3-8-20-18(23)26)22-10-5-14(6-11-22)17(25)21-12-15-4-1-2-7-19-15/h1-4,7-9,14H,5-6,10-13H2,(H,21,25)
• InChIKey: ATENNMNYZKSZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2-oxopyrimidin-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(2-oxopyrimidin-1(2H)-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.964719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2442034
• LogD (pH = 7.4): -1.2264524
• Log P: -1.2262208
• 摩尔折射率: 94.71 cm^3
• 极化性: 36.072086 Å^3
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -0.47
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5