4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 744629
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C16H20N4O/c1-3-13-14-5-4-8-19(14)9-10-20(13)16(21)12-6-7-18-15(11-12)17-2/h4-8,11,13H,3,9-10H2,1-2H3,(H,17,18)
• InChIKey: VGCQAURFCNKORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7510272
• LogD (pH = 7.4): 1.8352137
• Log P: 1.8364084
• 摩尔折射率: 84.3996 cm^3
• 极化性: 31.020098 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3