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

• ChemBase编号: 556764
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1c(sc(c1C)C)n1cccc1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H19N5O2S/c1-11-12(2)26-18(21-5-3-4-6-21)15(11)17(25)22-7-8-23-13(16(19)24)9-20-14(23)10-22/h3-6,9H,7-8,10H2,1-2H3,(H2,19,24)
• InChIKey: ZSSIETDYWNQYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8119181
• LogD (pH = 7.4): 1.840066
• Log P: 1.8404391
• 摩尔折射率: 109.8234 cm^3
• 极化性: 36.76516 Å^3
• 极化表面积: 86.15 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: 1
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 3