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

• ChemBase编号: 383575
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(nc(nc1)OC)OC)C1CCCC1
• Canonical SMILES: COc1nc(OC)ncc1CN1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C18H25N5O2/c1-24-17-13(9-19-18(20-17)25-2)10-23-8-7-15-14(11-23)16(22-21-15)12-5-3-4-6-12/h9,12H,3-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: LRGZMADSWOIBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2,4-dimethoxypyrimidine
• IUPAC传统名: 5-({3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2,4-dimethoxypyrimidine
• 别名: 3-cyclopentyl-5-[(2,4-dimethoxy-5-pyrimidinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.795645
• LogD (pH = 7.4): 2.486942
• Log P: 2.5091822
• 摩尔折射率: 97.2411 cm^3
• 极化性: 36.478565 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.39
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5