7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 403495
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCn2c(C1)ncc2C(=O)N)C)C(=O)C
• InChI: InChI=1S/C16H19N5O3/c1-8-13(9(2)19-14(8)10(3)22)16(24)20-4-5-21-11(15(17)23)6-18-12(21)7-20/h6,19H,4-5,7H2,1-3H3,(H2,17,23)
• InChIKey: XYBQYNPQCZYRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.437197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98480517
• LogD (pH = 7.4): -0.9566607
• Log P: -0.9562842
• 摩尔折射率: 88.9378 cm^3
• 极化性: 32.278984 Å^3
• 极化表面积: 114.08 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: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.85
• 极化表面积: 114.08 Å^2
• 可自由旋转的化学键: 3