N-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-4-yl)pyridin-2-amine

• ChemBase编号: 532816
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C17H22N6O/c24-17(14-12-23-10-7-18-11-16(23)21-14)22-8-4-13(5-9-22)20-15-3-1-2-6-19-15/h1-3,6,12-13,18H,4-5,7-11H2,(H,19,20)
• InChIKey: RBJFTUVLSHBTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-4-yl)pyridin-2-amine
• IUPAC传统名: N-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-4-yl)pyridin-2-amine
• 别名: N-[1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-4-piperidinyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2167313
• LogD (pH = 7.4): -0.24162763
• Log P: -0.11826935
• 摩尔折射率: 92.8867 cm^3
• 极化性: 34.551273 Å^3
• 极化表面积: 75.08 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: -0.71
• LOG S: -2.28
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3