4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 495889
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(c1)CC)N1CCCC1)C2)C1CCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H28N6/c1-2-15-12-18(22-20(21-15)25-9-3-4-10-25)26-11-8-17-16(13-26)19(24-23-17)14-6-5-7-14/h12,14H,2-11,13H2,1H3,(H,23,24)
• InChIKey: MAZRAZJGJZWZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 3-cyclobutyl-5-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.690219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2491915
• LogD (pH = 7.4): 3.5774808
• Log P: 3.8923504
• 摩尔折射率: 106.7876 cm^3
• 极化性: 38.72739 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.49
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4