1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 562798
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: c1(N2CC(CC2)N(C)C)nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CCC(C1)N(C)C
• InChI: InChI=1S/C16H20FN5O/c1-21(2)12-6-7-22(10-12)16-19-14(9-18-20-16)11-4-5-15(23-3)13(17)8-11/h4-5,8-9,12H,6-7,10H2,1-3H3
• InChIKey: FEJHUWJZSBQKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2938193
• LogD (pH = 7.4): 0.35183915
• Log P: 1.8417481
• 摩尔折射率: 88.9897 cm^3
• 极化性: 33.767017 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.04
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 2