N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 641144
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H31N5O2/c1-14-12-18(25)22-17(21-14)5-8-20-19(26)15-4-3-9-24(13-15)16-6-10-23(2)11-7-16/h12,15-16H,3-11,13H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: VMGOEKLPHOBZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.209806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.622271
• LogD (pH = 7.4): -3.3320837
• Log P: -1.4533496
• 摩尔折射率: 103.6951 cm^3
• 极化性: 39.499428 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 0.1
• LOG S: -3.23
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5