6-tert-butyl-2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 847871
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)c1ccc(CN(C(c2occc2)C)C)cc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C22H27N3O2/c1-15(18-7-6-12-27-18)25(5)14-16-8-10-17(11-9-16)21-23-19(22(2,3)4)13-20(26)24-21/h6-13,15H,14H2,1-5H3,(H,23,24,26)
• InChIKey: YUZQVMVXEQCTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-tert-butyl-2-(4-{[[1-(2-furyl)ethyl](methyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.116437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3747655
• LogD (pH = 7.4): 3.1400363
• Log P: 3.6738052
• 摩尔折射率: 109.198 cm^3
• 极化性: 41.359222 Å^3
• 极化表面积: 57.84 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: 3.72
• LOG S: -5.04
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6