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

• ChemBase编号: 518150
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n2c(nc1C)CN(C(=O)CC1c3c(CC1)cccc3)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCn2c(C1)nc(c2C(=O)N(C)C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-14-20(21(27)23(2)3)25-11-10-24(13-18(25)22-14)19(26)12-16-9-8-15-6-4-5-7-17(15)16/h4-7,16H,8-13H2,1-3H3
• InChIKey: UMXZQUPQYHUKNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0945079
• LogD (pH = 7.4): 1.1131283
• Log P: 1.1133713
• 摩尔折射率: 104.5327 cm^3
• 极化性: 39.431767 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.83
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3