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

• ChemBase编号: 433828
• 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(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H19N5O3/c1-22-10-7-20-17(22)16(25)13-5-4-8-23(12-13)18(26)14-11-21-15-6-2-3-9-24(15)19(14)27/h2-3,6-7,9-11,13H,4-5,8,12H2,1H3
• InChIKey: CRTHDXYMBHOOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689748
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21553567
• LogD (pH = 7.4): 0.23151861
• Log P: 0.23172696
• 摩尔折射率: 99.9927 cm^3
• 极化性: 36.875076 Å^3
• 极化表面积: 87.87 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: 0
• Log P: -0.72
• LOG S: -2.56
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 3