8-methyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 368870
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(nc(cc1=O)CN1C(CCn3nccc3)CCCC1)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H25N5O/c1-16-6-12-25-19(13-16)22-17(14-20(25)26)15-23-9-3-2-5-18(23)7-11-24-10-4-8-21-24/h4,6,8,10,12-14,18H,2-3,5,7,9,11,15H2,1H3
• InChIKey: HDWQIVXLKWHLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 8-methyl-2-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 8-methyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-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): -0.841123
• LogD (pH = 7.4): 0.9322315
• Log P: 1.8450106
• 摩尔折射率: 115.9707 cm^3
• 极化性: 38.914284 Å^3
• 极化表面积: 53.73 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: 0
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5