5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase编号: 533840
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H22N4OS/c1-13-14-5-4-8-20(14)9-10-21(13)17(22)15-11-18-16(23-15)12-19-6-2-3-7-19/h4-5,8,11,13H,2-3,6-7,9-10,12H2,1H3
• InChIKey: ODDSVEYLKJEFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• IUPAC传统名: 5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• 别名: 1-methyl-2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6253087
• LogD (pH = 7.4): 1.6231163
• Log P: 1.6759156
• 摩尔折射率: 91.9284 cm^3
• 极化性: 34.908073 Å^3
• 极化表面积: 41.37 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: 2.07
• LOG S: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3