N,N,2-trimethyl-7-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 702464
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n2c(nc1C)CN(C(=O)c1cc(n[nH]1)c1n(ccc1)C)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1CCN(C2)C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C19H23N7O2/c1-12-17(19(28)23(2)3)26-9-8-25(11-16(26)20-12)18(27)14-10-13(21-22-14)15-6-5-7-24(15)4/h5-7,10H,8-9,11H2,1-4H3,(H,21,22)
• InChIKey: CUAYXQZDNXLMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: N,N,2-trimethyl-7-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: N,N,2-trimethyl-7-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.338899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18617848
• LogD (pH = 7.4): -0.1723465
• Log P: -0.16725527
• 摩尔折射率: 105.9548 cm^3
• 极化性: 39.8967 Å^3
• 极化表面积: 92.05 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: 1
• Log P: -1.92
• LOG S: -1.65
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 3