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

• ChemBase编号: 559513
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(N2CC(CC2)N(CC)CC)nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: CCN(C1CCN(C1)c1nncc(n1)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C18H25N5O/c1-4-22(5-2)15-10-11-23(13-15)18-20-17(12-19-21-18)14-6-8-16(24-3)9-7-14/h6-9,12,15H,4-5,10-11,13H2,1-3H3
• InChIKey: HBEWKOPGLKOPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9527529
• LogD (pH = 7.4): 0.38762808
• Log P: 2.412662
• 摩尔折射率: 98.2705 cm^3
• 极化性: 37.805866 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.36
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 2