3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 632207
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C20H24N4O3/c1-14-5-2-8-17-21-13-16(20(27)24(14)17)19(26)23-10-4-9-22(11-12-23)18(25)15-6-3-7-15/h2,5,8,13,15H,3-4,6-7,9-12H2,1H3
• InChIKey: XSZWGZHKJOMRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32612932
• LogD (pH = 7.4): 0.32613012
• Log P: 0.32613012
• 摩尔折射率: 103.625 cm^3
• 极化性: 38.309025 Å^3
• 极化表面积: 73.29 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: 0.51
• LOG S: -2.32
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2