2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 696639
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n12c(nc(cc1=O)CN1CCC(CN(C)C)(O)CCC1)cccc2C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1cc(=O)n2c(n1)cccc2C)C
• InChI: InChI=1S/C19H28N4O2/c1-15-6-4-7-17-20-16(12-18(24)23(15)17)13-22-10-5-8-19(25,9-11-22)14-21(2)3/h4,6-7,12,25H,5,8-11,13-14H2,1-3H3
• InChIKey: DXHVOYULILZQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}methyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.370422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4603057
• LogD (pH = 7.4): -2.3779664
• Log P: 0.38188377
• 摩尔折射率: 104.1154 cm^3
• 极化性: 38.421158 Å^3
• 极化表面积: 59.38 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.61
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4