2-(4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)pyrimidine

• ChemBase编号: 597293
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCN(c2ncccn2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CC1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O/c26-18(14-4-9-24(10-5-14)19-20-7-1-8-21-19)25-11-6-16-15(12-25)17(23-22-16)13-2-3-13/h1,7-8,13-14H,2-6,9-12H2,(H,22,23)
• InChIKey: ZEVRUPMOABIYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)pyrimidine
• 别名: 3-cyclopropyl-5-{[1-(2-pyrimidinyl)-4-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.218415
• LogD (pH = 7.4): 1.2210633
• Log P: 1.2210971
• 摩尔折射率: 100.6826 cm^3
• 极化性: 37.134193 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.81
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3