1-[2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase编号: 571790
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)n2c(ncc1C(=O)NCCN1CC(C(=O)N)CCC1)cccc2C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C18H23N5O3/c1-12-4-2-6-15-21-10-14(18(26)23(12)15)17(25)20-7-9-22-8-3-5-13(11-22)16(19)24/h2,4,6,10,13H,3,5,7-9,11H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: PFOCXLVQQSBZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}formamido)ethyl]piperidine-3-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0859375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6228466
• LogD (pH = 7.4): -1.8599409
• Log P: -0.81516445
• 摩尔折射率: 99.6106 cm^3
• 极化性: 36.887913 Å^3
• 极化表面积: 108.1 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.36
• 极化表面积: 109.8 Å^2
• 可自由旋转的化学键: 5