2-({4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 844150
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(nc(cc1=O)CN1CC=C(c3cn(nc3)CCO)CC1)cc(cc2)C
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)Cc1cc(=O)n2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H23N5O2/c1-15-2-7-25-19(10-15)22-18(11-20(25)27)14-23-5-3-16(4-6-23)17-12-21-24(13-17)8-9-26/h2-3,7,10-13,26H,4-6,8-9,14H2,1H3
• InChIKey: CSGOCVGZVGDHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-({4-[1-(2-hydroxyethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.398737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0687532
• LogD (pH = 7.4): 0.36464056
• Log P: 0.5433454
• 摩尔折射率: 118.978 cm^3
• 极化性: 39.368237 Å^3
• 极化表面积: 73.96 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: 1
• Log P: -0.04
• LOG S: -3.14
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5