2-[(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 507479
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H23N5O/c1-3-9-22-13-15(14(2)20-22)12-21-10-5-16(6-11-21)23-17-18-7-4-8-19-17/h3-4,7-8,13,16H,1,5-6,9-12H2,2H3
• InChIKey: PTTYARCQBWEAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2-({1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5757153
• LogD (pH = 7.4): 1.1317551
• Log P: 1.6126095
• 摩尔折射率: 101.8528 cm^3
• 极化性: 34.512897 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.84
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6