1-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 355378
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c25-13-4-3-11-24(12-13)17-8-10-20-18(23-17)19-9-7-16-21-14-5-1-2-6-15(14)22-16/h1-2,5-6,8,10,13,25H,3-4,7,9,11-12H2,(H,21,22)(H,19,20,23)
• InChIKey: NFPVHPOCCUGLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.4329605
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.1540788
• LogD (pH = 7.4): 1.8146256
• Log P: 2.000174
• 摩尔折射率: 98.6572 cm^3
• 极化性: 37.423214 Å^3
• 极化表面积: 89.96 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: 3
• Log P: 2.44
• LOG S: -3.75
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5