2-(methoxymethyl)-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 724735
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1([nH]ncc1)C1CN(Cc2cnc(nc2)COC)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C15H21N5O/c1-21-11-15-16-7-12(8-17-15)9-20-6-2-3-13(10-20)14-4-5-18-19-14/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,18,19)
• InChIKey: SIPHQRQUYKDTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 14.3654995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8810775
• LogD (pH = 7.4): -0.09703918
• Log P: 0.6726399
• 摩尔折射率: 82.6715 cm^3
• 极化性: 31.080095 Å^3
• 极化表面积: 66.93 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: -0.08
• LOG S: -1.53
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5