2-({4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)pyrimidine

• ChemBase编号: 564083
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(ncc(c1)C1=CCN(Cc2ncccn2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: c1cnc(nc1)CN1CCC(=CC1)c1cnn(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H21N5O2/c1-6-22-21(23-7-1)15-25-8-4-16(5-9-25)17-13-24-26(14-17)18-2-3-19-20(12-18)28-11-10-27-19/h1-4,6-7,12-14H,5,8-11,15H2
• InChIKey: NQRYJZPPOMIWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.86
• 极化表面积: 65.3 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.77546
• LogD (pH = 7.4): 2.1772945
• Log P: 2.1858106
• 摩尔折射率: 107.5764 cm^3
• 极化性: 41.19251 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4