6-butyl-2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 325867
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2C(CN(CCC2)C)C)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN(CC1C)C
• InChI: InChI=1S/C22H32N4O/c1-4-5-10-19-14-21(27)24-22(23-19)20-11-7-6-9-18(20)16-26-13-8-12-25(3)15-17(26)2/h6-7,9,11,14,17H,4-5,8,10,12-13,15-16H2,1-3H3,(H,23,24,27)
• InChIKey: SKBDEQZXESJUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-butyl-2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 5.38206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40748456
• LogD (pH = 7.4): 1.1104841
• Log P: 2.3576937
• 摩尔折射率: 113.4423 cm^3
• 极化性: 43.08256 Å^3
• 极化表面积: 47.94 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: 3.21
• LOG S: -4.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6