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

• ChemBase编号: 499944
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: n12c(=O)c(C(=O)N[C@H]3C[C@H](N)CC3)cnc1c(ccc2)O
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C14H16N4O3/c15-8-3-4-9(6-8)17-13(20)10-7-16-12-11(19)2-1-5-18(12)14(10)21/h1-2,5,7-9,19H,3-4,6,15H2,(H,17,20)/t8-,9-/m1/s1
• InChIKey: KRBPWZNYQPSANM-RKDXNWHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.340255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9350204
• LogD (pH = 7.4): -3.3837652
• Log P: -1.8727113
• 摩尔折射率: 77.3863 cm^3
• 极化性: 28.94519 Å^3
• 极化表面积: 108.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.4
• 极化表面积: 109.72 Å^2
• 可自由旋转的化学键: 2