N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 480783
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(16-14-25-10-7-21-13-18(25)23-16)22-12-17(15-5-4-6-20-11-15)24-8-2-1-3-9-24/h4-6,11,14,17,21H,1-3,7-10,12-13H2,(H,22,26)
• InChIKey: RWVGPSFBKCMXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.293004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6855261
• LogD (pH = 7.4): 0.004619518
• Log P: 0.4341873
• 摩尔折射率: 100.4056 cm^3
• 极化性: 38.605648 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.21
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5