N-[1-(pyrazin-2-yl)piperidin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 632721
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1cnccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H25N7O/c26-18(2-1-15-11-16-12-20-7-10-25(16)23-15)22-14-3-8-24(9-4-14)17-13-19-5-6-21-17/h5-6,11,13-14,20H,1-4,7-10,12H2,(H,22,26)
• InChIKey: GPAXNVOOVGBDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)piperidin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[1-(pyrazin-2-yl)piperidin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[1-(2-pyrazinyl)-4-piperidinyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.133782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9545102
• LogD (pH = 7.4): -1.2805783
• Log P: -0.8420637
• 摩尔折射率: 110.2709 cm^3
• 极化性: 37.54578 Å^3
• 极化表面积: 87.97 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: -1.29
• LOG S: -2.0
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5