3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 820910
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C18H24N4O3/c1-20(2)13-18(25)7-5-9-21(11-8-18)16(23)14-12-19-15-6-3-4-10-22(15)17(14)24/h3-4,6,10,12,25H,5,7-9,11,13H2,1-2H3
• InChIKey: XEFSQNXRUNGNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.24
• 极化表面积: 78.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.369502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7320242
• LogD (pH = 7.4): -2.223268
• Log P: -0.4564456
• 摩尔折射率: 96.8966 cm^3
• 极化性: 36.281906 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 3