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

• ChemBase编号: 473806
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)C(C)C)C1CC1
• Canonical SMILES: CC(c1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)C1CC1)C
• InChI: InChI=1S/C17H23N5/c1-11(2)17-18-7-12(8-19-17)9-22-6-5-15-14(10-22)16(21-20-15)13-3-4-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: JBZTWEWYLRDHHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29010895
• LogD (pH = 7.4): 1.9489244
• Log P: 2.3275115
• 摩尔折射率: 88.679 cm^3
• 极化性: 33.179585 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.44
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4