3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 551747
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C19H21N5O3/c1-2-22-10-7-20-16(22)13-5-3-8-23(12-13)18(26)14-11-21-17-15(25)6-4-9-24(17)19(14)27/h4,6-7,9-11,13,25H,2-3,5,8,12H2,1H3
• InChIKey: STZUCHUVZNPZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.467138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13928571
• LogD (pH = 7.4): 0.49674115
• Log P: 0.5295829
• 摩尔折射率: 101.2694 cm^3
• 极化性: 37.42434 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.01
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3