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

• ChemBase编号: 563640
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1ccc(CN(C(c2occc2)C)C)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCC1)c1ccc(cc1)CN(C(c1ccco1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-15(20-7-4-12-27-20)25(2)14-16-8-10-18(11-9-16)22-23-19(13-21(26)24-22)17-5-3-6-17/h4,7-13,15,17H,3,5-6,14H2,1-2H3,(H,23,24,26)
• InChIKey: BXTVSQHWOOCZPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 107.5987 cm^3
• 极化性: 40.627922 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
• Acid pKa: 9.117897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97754484
• LogD (pH = 7.4): 2.7428463
• Log P: 3.277236

Provided by Chembridge

• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.75