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

• ChemBase编号: 350806
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c([nH]nc1CCC)CCN(C2)Cc1cnc(nc1)NCC1OCCC1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H28N6O/c1-2-4-17-16-13-25(7-6-18(16)24-23-17)12-14-9-20-19(21-10-14)22-11-15-5-3-8-26-15/h9-10,15H,2-8,11-13H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: IZOQBHLMBUTBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-({3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• 别名: 5-[(3-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.395668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43104243
• LogD (pH = 7.4): 1.2221342
• Log P: 1.5976053
• 摩尔折射率: 105.0764 cm^3
• 极化性: 38.777927 Å^3
• 极化表面积: 78.96 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.54
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7