7-[2-(phenylamino)pyrimidine-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 615836
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(n2c(nc1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H17N7O2/c19-16(26)14-10-20-15-11-24(6-7-25(14)15)17(27)12-8-21-18(22-9-12)23-13-4-2-1-3-5-13/h1-5,8-10H,6-7,11H2,(H2,19,26)(H,21,22,23)
• InChIKey: BPJXJUNIMMIZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(phenylamino)pyrimidine-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(phenylamino)pyrimidine-5-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2-anilinopyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06012435
• LogD (pH = 7.4): -0.031973094
• Log P: -0.031598233
• 摩尔折射率: 98.8043 cm^3
• 极化性: 36.20743 Å^3
• 极化表面积: 119.03 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4