2-[4-(azepan-1-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 731122
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCCCCC2)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C22H27N5O/c28-21-16-20(10-15-27-14-5-11-23-27)24-22(25-21)19-8-6-18(7-9-19)17-26-12-3-1-2-4-13-26/h5-9,11,14,16H,1-4,10,12-13,15,17H2,(H,24,25,28)
• InChIKey: BFRUUBQOEPGLMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.61
• LOG S: -4.18
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 124.2342 cm^3
• 极化性: 42.337246 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
• Acid pKa: 8.870187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66090125
• LogD (pH = 7.4): 0.6388105
• Log P: 1.8581524