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

• ChemBase编号: 430742
• 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)c2c(ncnc2)C)C1)COc1ccccc1
• Canonical SMILES: O=C(c1cncnc1C)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-13-15(9-20-12-21-13)19(25)24-8-7-17-16(10-24)18(23-22-17)11-26-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: YDMCXQVKRVUINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(4-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): 0.8871784
• LogD (pH = 7.4): 0.8872103
• Log P: 0.88721704
• 摩尔折射率: 98.3367 cm^3
• 极化性: 36.456333 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