N-{[1-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 847115
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12c(nc(cc1=O)CN1CC(=CCC1)CNC(=O)C)cccc2C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1cc(=O)n2c(n1)cccc2C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-3-7-17-20-16(9-18(24)22(13)17)12-21-8-4-6-15(11-21)10-19-14(2)23/h3,5-7,9H,4,8,10-12H2,1-2H3,(H,19,23)
• InChIKey: QMWQSYIPNKICDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: N-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.541339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.66922
• LogD (pH = 7.4): -0.24889018
• Log P: -0.07704488
• 摩尔折射率: 98.1004 cm^3
• 极化性: 35.4026 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.18
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4