2-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine

• ChemBase编号: 642556
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)OC)C2)C1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccnc(n1)N1CCc2c(C1)c(n[nH]2)C1COc2c(O1)cccc2
• InChI: InChI=1S/C19H19N5O3/c1-25-17-6-8-20-19(21-17)24-9-7-13-12(10-24)18(23-22-13)16-11-26-14-4-2-3-5-15(14)27-16/h2-6,8,16H,7,9-11H2,1H3,(H,22,23)
• InChIKey: JJKATQMRBOCJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine
• IUPAC传统名: 2-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-yl)-5-(4-methoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.216605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5195448
• LogD (pH = 7.4): 2.5636358
• Log P: 2.5642307
• 摩尔折射率: 100.2642 cm^3
• 极化性: 37.24851 Å^3
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.55
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 3