N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 491254
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H20N4O2/c22-17(14-11-21-6-5-18-10-16(21)20-14)19-9-12-3-4-15-13(8-12)2-1-7-23-15/h3-4,8,11,18H,1-2,5-7,9-10H2,(H,19,22)
• InChIKey: QGALPTVFLLRFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.315405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0610095
• LogD (pH = 7.4): 0.98881423
• Log P: 1.0498679
• 摩尔折射率: 87.105 cm^3
• 极化性: 33.060104 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.6
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3