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

• ChemBase编号: 366018
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)c1occc1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)17-14-11-23(6-5-15(14)21-22-17)10-13-8-19-18(20-9-13)16-4-3-7-24-16/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,21,22)
• InChIKey: GHQSIFZCSXHLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidine
• 别名: 5-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.730864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43244863
• LogD (pH = 7.4): 2.1072705
• Log P: 2.51125
• 摩尔折射率: 104.4574 cm^3
• 极化性: 35.616993 Å^3
• 极化表面积: 70.84 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: 1.83
• LOG S: -2.11
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4