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

• ChemBase编号: 705349
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)C)C1)COc1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-13-20-9-14(10-21-13)19(25)24-8-7-17-16(11-24)18(23-22-17)12-26-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: FYSCHOYGFDCFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 2-methyl-5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(2-methylpyrimidin-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): 1.2316533
• LogD (pH = 7.4): 1.2316813
• Log P: 1.231688
• 摩尔折射率: 98.3696 cm^3
• 极化性: 36.457138 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: 1.08
• LOG S: -2.67
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4