N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 563070
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N7O2/c1-22-16(25)6-13(8-20-22)23-4-2-12(10-23)7-19-17(26)14-11-24-5-3-18-9-15(24)21-14/h6,8,11-12,18H,2-5,7,9-10H2,1H3,(H,19,26)
• InChIKey: NQTRYCFQTFYQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.314863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6159644
• LogD (pH = 7.4): -1.5659282
• Log P: -1.5048392
• 摩尔折射率: 98.2516 cm^3
• 极化性: 36.078533 Å^3
• 极化表面积: 94.86 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: -1.94
• LOG S: -1.46
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4