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

• ChemBase编号: 445394
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n2c(nc1C)CN(C(=O)C1Cc3c(OC1)cccc3)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCn2c(C1)nc(c2C(=O)N(C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-13-18(20(26)22(2)3)24-9-8-23(11-17(24)21-13)19(25)15-10-14-6-4-5-7-16(14)27-12-15/h4-7,15H,8-12H2,1-3H3
• InChIKey: MMJLWARLKVSFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N,N,2-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38091457
• LogD (pH = 7.4): 0.39953464
• Log P: 0.3997776
• 摩尔折射率: 101.2962 cm^3
• 极化性: 38.365993 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2