1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 475069
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCCC1C(=O)NC
• InChI: InChI=1S/C14H22N4O2/c1-15-14(19)12-5-3-4-6-18(12)9-11-7-16-13(10-20-2)17-8-11/h7-8,12H,3-6,9-10H2,1-2H3,(H,15,19)
• InChIKey: BVXXWCKOHVDSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• 别名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0124655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9280398
• LogD (pH = 7.4): 0.13244155
• Log P: 0.19501175
• 摩尔折射率: 77.0336 cm^3
• 极化性: 29.659315 Å^3
• 极化表面积: 67.35 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: -1.28
• LOG S: -1.45
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5