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

• ChemBase编号: 432296
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C22H25N5O/c1-26-14-18-8-5-4-7-16(18)11-19(26)15-27(2)22-24-21(13-23-25-22)17-9-6-10-20(12-17)28-3/h4-10,12-13,19H,11,14-15H2,1-3H3
• InChIKey: MXKQSCVONKUPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.90092134
• LogD (pH = 7.4): 2.6746054
• Log P: 3.574973
• 摩尔折射率: 113.7991 cm^3
• 极化性: 43.65703 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.07
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4