N2-methyl-N2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 564158
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c(N(CC2N(Cc3c(C2)cccc3)C)C)nccc1N
• Canonical SMILES: CN1Cc2ccccc2CC1CN(c1nccc(n1)N)C
• InChI: InChI=1S/C16H21N5/c1-20-10-13-6-4-3-5-12(13)9-14(20)11-21(2)16-18-8-7-15(17)19-16/h3-8,14H,9-11H2,1-2H3,(H2,17,18,19)
• InChIKey: HAXDTGYPIMFZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-methyl-N2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2-methyl-N2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~-methyl-N~2~-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0392867
• LogD (pH = 7.4): 1.515033
• Log P: 2.4448702
• 摩尔折射率: 87.7223 cm^3
• 极化性: 32.176865 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.86
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3