2-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 617904
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-11-6-14(12(2)27-11)16-10-24-9-15(21-17(24)19(26)22(16)3)18(25)23-5-4-13(7-20)8-23/h6,9-10,13H,4-5,7-8,20H2,1-3H3
• InChIKey: WMHRUMWSJWHVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-(2,5-dimethylfuran-3-yl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-{[3-(aminomethyl)pyrrolidin-1-yl]carbonyl}-6-(2,5-dimethyl-3-furyl)-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2786226
• LogD (pH = 7.4): -2.5643406
• Log P: -0.26938888
• 摩尔折射率: 102.1628 cm^3
• 极化性: 37.5727 Å^3
• 极化表面积: 97.6 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 3