2-({4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)pyrimidine

• ChemBase编号: 837572
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(cn(nc1)Cc1cc2c(OCO2)cc1)C1=CCN(Cc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)CN1CCC(=CC1)c1cnn(c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N5O2/c1-6-22-21(23-7-1)14-25-8-4-17(5-9-25)18-11-24-26(13-18)12-16-2-3-19-20(10-16)28-15-27-19/h1-4,6-7,10-11,13H,5,8-9,12,14-15H2
• InChIKey: AAPKVYLGROWBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-({4-[1-(2H-1,3-benzodioxol-5-ylmethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)pyrimidine
• 别名: 2-{[4-[1-(1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0903413
• LogD (pH = 7.4): 2.5039601
• Log P: 2.5128682
• 摩尔折射率: 117.5402 cm^3
• 极化性: 40.43519 Å^3
• 极化表面积: 65.3 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.36
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5