N4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 832275
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(nc(cc1NCc1c(c(c(cn1)C)OC)C)C)N
• Canonical SMILES: COc1c(C)cnc(c1C)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H19N5O/c1-8-6-16-11(10(3)13(8)20-4)7-17-12-5-9(2)18-14(15)19-12/h5-6H,7H2,1-4H3,(H3,15,17,18,19)
• InChIKey: CVBJLTZSVDCUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.018263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81147116
• LogD (pH = 7.4): 0.7845582
• Log P: 1.5556455
• 摩尔折射率: 80.9466 cm^3
• 极化性: 29.166271 Å^3
• 极化表面积: 85.95 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.43
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4