2-(4-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 376134
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2C3(CC3)CCCC2)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCCCC21CC2
• InChI: InChI=1S/C23H27N5O/c29-21-16-20(8-15-28-14-3-12-24-28)25-22(26-21)19-6-4-18(5-7-19)17-27-13-2-1-9-23(27)10-11-23/h3-7,12,14,16H,1-2,8-11,13,15,17H2,(H,25,26,29)
• InChIKey: HSDFMJKPCITNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-[4-(4-azaspiro[2.5]oct-4-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.158387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15363826
• LogD (pH = 7.4): 1.6008247
• Log P: 2.3372185
• 摩尔折射率: 126.734 cm^3
• 极化性: 43.449448 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.06
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6