3-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 607434
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1C[C@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: C[C@@H]1CN(CC=C)[C@@H](CN1C(=O)c1cnc2n(c1=O)cccc2O)C
• InChI: InChI=1S/C18H22N4O3/c1-4-7-20-10-13(3)22(11-12(20)2)18(25)14-9-19-16-15(23)6-5-8-21(16)17(14)24/h4-6,8-9,12-13,23H,1,7,10-11H2,2-3H3/t12-,13-/m1/s1
• InChIKey: AGLBTMHWAMPXPV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(2R*,5R*)-4-allyl-2,5-dimethylpiperazin-1-yl]carbonyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.524283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8510112
• LogD (pH = 7.4): 0.6798661
• Log P: 0.93041396
• 摩尔折射率: 96.6368 cm^3
• 极化性: 36.03699 Å^3
• 极化表面积: 76.45 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: 0.73
• LOG S: -2.32
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3