{1-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 336038
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(n(nc1CO)C)CCN(C(=O)c1cnc(nc1)Nc1ccccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H20N6O2/c1-24-17-7-8-25(11-15(17)16(12-26)23-24)18(27)13-9-20-19(21-10-13)22-14-5-3-2-4-6-14/h2-6,9-10,26H,7-8,11-12H2,1H3,(H,20,21,22)
• InChIKey: YWPFDQSWYUSJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[(2-anilino-5-pyrimidinyl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.779997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6640657
• LogD (pH = 7.4): 0.66408116
• Log P: 0.6640831
• 摩尔折射率: 113.1335 cm^3
• 极化性: 37.544685 Å^3
• 极化表面积: 96.17 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: 2
• Log P: -1.04
• LOG S: -2.28
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4