N-methyl-N-(quinoxalin-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 719657
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H16F3N5/c1-25(11-13-10-22-14-4-2-3-5-15(14)23-13)16-21-9-7-12(24-16)6-8-17(18,19)20/h2-5,7,9-10H,6,8,11H2,1H3
• InChIKey: DNKAQKUWOGNCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinoxalin-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-(quinoxalin-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-methyl-N-(quinoxalin-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.425375
• LogD (pH = 7.4): 3.434857
• Log P: 3.4349792
• 摩尔折射率: 87.1824 cm^3
• 极化性: 33.28849 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 2.96
• LOG S: -4.26
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5