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

• ChemBase编号: 653643
• 分子式: C14H16F3N5
• 平均质量: 311.3055496
• 单一同位素质量: 311.1357802
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3N5/c1-10(8-12-9-18-6-7-19-12)21-13-20-5-3-11(22-13)2-4-14(15,16)17/h3,5-7,9-10H,2,4,8H2,1H3,(H,20,21,22)
• InChIKey: AAFZJOAXSGGNDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6774478
• LogD (pH = 7.4): 1.6919357
• Log P: 1.6921238
• 摩尔折射率: 76.3596 cm^3
• 极化性: 27.702017 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.57
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6