N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 344036
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-15-4-2-3-5-17(15)16-6-9-24(13-16)10-8-22-20(26)18-14-25-11-7-21-12-19(25)23-18/h2-5,14,16,21H,6-13H2,1H3,(H,22,26)
• InChIKey: ZIXYARBJKLIMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.301721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4418173
• LogD (pH = 7.4): 0.36804566
• Log P: 1.4352491
• 摩尔折射率: 103.2865 cm^3
• 极化性: 39.35012 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5