6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 816807
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(=O)c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cnc2n1c(ccc2)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C19H20N4O4/c1-11-6-14(27-22-11)7-13-9-26-10-16(13)21-18(24)15-8-20-17-5-3-4-12(2)23(17)19(15)25/h3-6,8,13,16H,7,9-10H2,1-2H3,(H,21,24)/t13-,16+/m1/s1
• InChIKey: PSXIRYYTOGBVJO-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.786499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.036958225
• LogD (pH = 7.4): -0.036954336
• Log P: -0.036952686
• 摩尔折射率: 100.3289 cm^3
• 极化性: 36.694767 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.03
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4