7-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 444042
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(n2c(nc1C)CN(C(=O)Cn1c(=O)c(ccc1)OC)CC2)C(=O)N(C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCn2c(C1)nc(c2C(=O)N(C)C)C
• InChI: InChI=1S/C18H23N5O4/c1-12-16(18(26)20(2)3)23-9-8-21(10-14(23)19-12)15(24)11-22-7-5-6-13(27-4)17(22)25/h5-7H,8-11H2,1-4H3
• InChIKey: BXPRFEVXMIPPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-N,N,2-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-N,N,2-trimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.199831
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7132442
• LogD (pH = 7.4): -1.6946248
• Log P: -1.6943818
• 摩尔折射率: 100.5237 cm^3
• 极化性: 36.953598 Å^3
• 极化表面积: 87.98 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: 5
• 质子供体: 0
• Log P: -1.5
• LOG S: -1.95
• 极化表面积: 89.67 Å^2
• 可自由旋转的化学键: 4