N,2-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 670798
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: c1(c2c(nc(n1)C)CNCC2)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: Cc1nc(N(Cc2ccccc2C(F)(F)F)C)c2c(n1)CNCC2
• InChI: InChI=1S/C17H19F3N4/c1-11-22-15-9-21-8-7-13(15)16(23-11)24(2)10-12-5-3-4-6-14(12)17(18,19)20/h3-6,21H,7-10H2,1-2H3
• InChIKey: VWDLFFLKNZDOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[2-(trifluoromethyl)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3679214
• LogD (pH = 7.4): 3.104153
• Log P: 3.7026896
• 摩尔折射率: 88.7105 cm^3
• 极化性: 31.976517 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.79
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3