6-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 656227
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H24N4O2S/c1-14-3-2-4-17-20-13-16(19(25)23(14)17)18(24)22-7-5-15(6-8-22)21-9-11-26-12-10-21/h2-4,13,15H,5-12H2,1H3
• InChIKey: PITRBVVFNSGXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-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): -2.6285021
• LogD (pH = 7.4): -0.9072924
• Log P: 0.3557565
• 摩尔折射率: 107.2493 cm^3
• 极化性: 39.824684 Å^3
• 极化表面积: 56.22 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: 0.83
• LOG S: -2.62
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2