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

• ChemBase编号: 436761
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCC(C1)N(C)C)c1cc(oc1C)C
• InChI: InChI=1S/C22H27N5O3/c1-6-8-27-19(17-10-14(2)30-15(17)3)13-26-12-18(23-20(26)22(27)29)21(28)25-9-7-16(11-25)24(4)5/h6,10,12-13,16H,1,7-9,11H2,2-5H3
• InChIKey: HQPYMMCGQRCLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9362384
• LogD (pH = 7.4): -0.26589578
• Log P: 1.1599407
• 摩尔折射率: 116.4112 cm^3
• 极化性: 42.829357 Å^3
• 极化表面积: 74.82 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.88
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 5