[1-ethyl-5-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 472583
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1cnc(nc1)NCC1OCCC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cnc(nc1)NCC1CCCO1)CC
• InChI: InChI=1S/C19H28N6O2/c1-2-25-18-5-6-24(12-16(18)17(13-26)23-25)11-14-8-20-19(21-9-14)22-10-15-4-3-7-27-15/h8-9,15,26H,2-7,10-13H2,1H3,(H,20,21,22)
• InChIKey: MHKXPLZMVQRBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-ethyl-5-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [1-ethyl-5-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [1-ethyl-5-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9182005
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.71301174
• LogD (pH = 7.4): 0.08537793
• Log P: 0.11573682
• 摩尔折射率: 117.5153 cm^3
• 极化性: 39.4106 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.34
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7