N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 454406
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C18H22N4O2/c1-24-16-8-13-4-2-3-12(13)7-14(16)9-20-18(23)15-11-22-6-5-19-10-17(22)21-15/h7-8,11,19H,2-6,9-10H2,1H3,(H,20,23)
• InChIKey: QYAIULNCWARMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.24959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4622231
• LogD (pH = 7.4): 1.5120432
• Log P: 1.5730963
• 摩尔折射率: 92.0756 cm^3
• 极化性: 34.8202 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.04
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4