2-methyl-4-[5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 526341
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(C(c2n(ccc2)CC1)C)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC1N(CCn2c1ccc2)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H22N2OS/c1-14-17-5-4-10-19(17)11-12-20(14)13-16-7-6-15(22-16)8-9-18(2,3)21/h4-7,10,14,21H,11-13H2,1-3H3
• InChIKey: HCGRHDIGAMKEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-2-thienyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9165581
• LogD (pH = 7.4): 3.3679466
• Log P: 3.5566938
• 摩尔折射率: 89.3749 cm^3
• 极化性: 34.92585 Å^3
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.68
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 4