9-hydroxy-2-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 782130
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n12c(nc(cc1=O)CN1CCc3c(CC1)ccc(c3)OC)c(ccc2)O
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H21N3O3/c1-26-17-5-4-14-6-9-22(10-7-15(14)11-17)13-16-12-19(25)23-8-2-3-18(24)20(23)21-16/h2-5,8,11-12,24H,6-7,9-10,13H2,1H3
• InChIKey: HVHCYRXIQADAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-2-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-2-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.682505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.428895
• LogD (pH = 7.4): 1.3323773
• Log P: 1.9143587
• 摩尔折射率: 103.1265 cm^3
• 极化性: 37.8026 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3