8-methyl-3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 329612
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(=O)n2c(nc1)cc(cc2)C)C(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1ccn2c(c1)ncc(c2=O)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25N5O2/c1-15-6-11-26-19(13-15)23-14-18(21(26)28)20(27)25-9-4-3-5-17(25)7-10-24-12-8-22-16(24)2/h6,8,11-14,17H,3-5,7,9-10H2,1-2H3
• InChIKey: BRRJAEIRSITFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 8-methyl-3-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 8-methyl-3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}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): -0.0037058715
• LogD (pH = 7.4): 0.7642205
• Log P: 1.0091647
• 摩尔折射率: 107.9598 cm^3
• 极化性: 40.456337 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -4.2
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4