N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 316208
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H17N3O4/c23-15-5-3-9-22-17(15)20-11-14(19(22)25)18(24)21-10-13-8-7-12-4-1-2-6-16(12)26-13/h1-6,9,11,13,23H,7-8,10H2,(H,21,24)/t13-/m1/s1
• InChIKey: PKJKDAQGSDCSCL-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.326444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4834275
• LogD (pH = 7.4): 1.4783796
• Log P: 1.4834924
• 摩尔折射率: 95.8227 cm^3
• 极化性: 35.755924 Å^3
• 极化表面积: 91.23 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: 1.2
• LOG S: -2.79
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3