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

• ChemBase编号: 493628
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O3/c1-12-21-15(9-17(25)22-12)13-5-4-7-23(11-13)18(26)14-10-20-16-6-2-3-8-24(16)19(14)27/h2-3,6,8-10,13H,4-5,7,11H2,1H3,(H,21,22,25)
• InChIKey: RUKOPYYFULSINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7088403
• LogD (pH = 7.4): 1.7088408
• Log P: 1.7088517
• 摩尔折射率: 100.4358 cm^3
• 极化性: 36.97161 Å^3
• 极化表面积: 98.99 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: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.16
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 2