1-(cyclopropylmethyl)-4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 511282
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(C(c3cnc(c4c(OC)cccc4)nc3)CC(=O)N2)cnn1CC1CC1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)C1CC(=O)Nc2c1cnn2CC1CC1
• InChI: InChI=1S/C21H21N5O2/c1-28-18-5-3-2-4-15(18)20-22-9-14(10-23-20)16-8-19(27)25-21-17(16)11-24-26(21)12-13-6-7-13/h2-5,9-11,13,16H,6-8,12H2,1H3,(H,25,27)
• InChIKey: HBEPLIUUVDCQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(cyclopropylmethyl)-4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.25997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3263755
• LogD (pH = 7.4): 2.3264334
• Log P: 2.3264346
• 摩尔折射率: 127.4668 cm^3
• 极化性: 40.28561 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.2
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5