1-{2-[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 405978
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12c(n[nH]c1CCN(c1nc(N3CC(O)CCC3)ccn1)C2)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)c1nccc(n1)N1CCCC(C1)O)CC
• InChI: InChI=1S/C20H30N6O/c1-3-14(4-2)19-16-13-26(11-8-17(16)23-24-19)20-21-9-7-18(22-20)25-10-5-6-15(27)12-25/h7,9,14-15,27H,3-6,8,10-13H2,1-2H3,(H,23,24)
• InChIKey: KNKMSYMHHKLHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{2-[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[3-(1-ethylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-4-pyrimidinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.471178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.212862
• LogD (pH = 7.4): 3.2349575
• Log P: 3.3384042
• 摩尔折射率: 109.9349 cm^3
• 极化性: 40.1608 Å^3
• 极化表面积: 81.17 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: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.82
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5