4-(methoxymethyl)-6-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 443829
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2cc(ncn2)COC)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H25N5O/c1-15-5-7-16(8-6-15)19-11-24-25-21(19)17-4-3-9-26(12-17)20-10-18(13-27-2)22-14-23-20/h5-8,10-11,14,17H,3-4,9,12-13H2,1-2H3,(H,24,25)
• InChIKey: YEVNBSGMFVDTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-(methoxymethyl)-6-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 14.455757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3164206
• LogD (pH = 7.4): 3.3289475
• Log P: 3.3291094
• 摩尔折射率: 109.0154 cm^3
• 极化性: 41.56762 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5