3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 644244
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-15-13-21-7-6-17(15)23-8-4-9-24(12-11-23)19(26)16-14-22-18-5-2-3-10-25(18)20(16)27/h2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3
• InChIKey: TZYVMJQEAUJXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.124798715
• LogD (pH = 7.4): -0.06459978
• Log P: 0.85966736
• 摩尔折射率: 104.9173 cm^3
• 极化性: 38.35663 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.22
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2