N-[1-(pyrazin-2-yl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 419758
• 分子式: C16H19F3N6
• 平均质量: 352.3574696
• 单一同位素质量: 352.1623293
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: FC(CCc1ccnc(n1)NC1CCN(CC1)c1cnccn1)(F)F
• InChI: InChI=1S/C16H19F3N6/c17-16(18,19)5-1-12-2-6-22-15(23-12)24-13-3-9-25(10-4-13)14-11-20-7-8-21-14/h2,6-8,11,13H,1,3-5,9-10H2,(H,22,23,24)
• InChIKey: TYQWDHKXRVVKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(pyrazin-2-yl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(1-pyrazin-2-ylpiperidin-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.279769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7301949
• LogD (pH = 7.4): 1.7447854
• Log P: 1.7449749
• 摩尔折射率: 89.4141 cm^3
• 极化性: 31.872066 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5