4-({[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 396429
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1(C(=O)CC(C1)CNc1nc(c2c(cc(cc2)OC)OC)cnn1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1nncc(n1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C19H25N5O4/c1-26-7-6-24-12-13(8-18(24)25)10-20-19-22-16(11-21-23-19)15-5-4-14(27-2)9-17(15)28-3/h4-5,9,11,13H,6-8,10,12H2,1-3H3,(H,20,22,23)
• InChIKey: HIEUZDJVNBDZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-({[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.717923
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.024725808
• LogD (pH = 7.4): 0.024781168
• Log P: 0.024782075
• 摩尔折射率: 106.6543 cm^3
• 极化性: 40.71036 Å^3
• 极化表面积: 98.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.32
• 极化表面积: 98.7 Å^2
• 可自由旋转的化学键: 6