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

• ChemBase编号: 333887
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C20H24N4O3/c1-14-5-4-6-17-21-13-16(20(27)24(14)17)19(26)23-11-7-15(8-12-23)18(25)22-9-2-3-10-22/h4-6,13,15H,2-3,7-12H2,1H3
• InChIKey: ONDJDFHYTOTJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-{[4-(1-pyrrolidinylcarbonyl)-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): 0.087108426
• LogD (pH = 7.4): 0.08710921
• Log P: 0.08710922
• 摩尔折射率: 103.9766 cm^3
• 极化性: 38.309025 Å^3
• 极化表面积: 73.29 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: 0.33
• LOG S: -3.48
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2