6-methyl-4-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 393387
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(=O)n2c(ncc1C(=O)NCCN1CC(c3ccccc3)CCC1)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-17-7-5-11-21-25-15-20(23(29)27(17)21)22(28)24-12-14-26-13-6-10-19(16-26)18-8-3-2-4-9-18/h2-5,7-9,11,15,19H,6,10,12-14,16H2,1H3,(H,24,28)
• InChIKey: UUOVRPMGZTVZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-4-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.306814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74081963
• LogD (pH = 7.4): 1.0148542
• Log P: 2.111903
• 摩尔折射率: 116.2691 cm^3
• 极化性: 43.317898 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.18
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5