2-[2-(azepan-1-ylmethyl)phenyl]-6-tert-butyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 510558
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN2CCCCCC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)(C)C)c1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C21H29N3O/c1-21(2,3)18-14-19(25)23-20(22-18)17-11-7-6-10-16(17)15-24-12-8-4-5-9-13-24/h6-7,10-11,14H,4-5,8-9,12-13,15H2,1-3H3,(H,22,23,25)
• InChIKey: WNKLRMRLGRSGOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.872451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6953919
• LogD (pH = 7.4): 2.0558608
• Log P: 3.2689512
• 摩尔折射率: 104.5187 cm^3
• 极化性: 39.713974 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.02
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4