2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine

• ChemBase编号: 489678
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nc(nc2)C)C)C1)COc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-13-16(10-21-14(2)22-13)20(26)25-9-8-18-17(11-25)19(24-23-18)12-27-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: JFBHHETWWIIUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4321465
• LogD (pH = 7.4): 1.4324063
• Log P: 1.4324158
• 摩尔折射率: 102.9611 cm^3
• 极化性: 38.218327 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4