9-hydroxy-2-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 419859
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n12c(nc(cc1=O)CN1C(c3nc4c([nH]3)cc(cc4)C)CCC1)c(ccc2)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H21N5O2/c1-13-6-7-15-16(10-13)24-20(23-15)17-4-2-8-25(17)12-14-11-19(28)26-9-3-5-18(27)21(26)22-14/h3,5-7,9-11,17,27H,2,4,8,12H2,1H3,(H,23,24)
• InChIKey: SNZHNHYJBBSRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-2-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-2-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.685995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.459203
• LogD (pH = 7.4): 2.3298776
• Log P: 2.370224
• 摩尔折射率: 109.1637 cm^3
• 极化性: 41.517033 Å^3
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.17
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 3