N4-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrimidine-4,6-diamine

• ChemBase编号: 490752
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: n1(c(nnc1)CCNc1nc(nc(c1)N)C)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1cc(N)nc(n1)C
• InChI: InChI=1S/C12H19N7O/c1-9-16-10(13)7-11(17-9)14-4-3-12-18-15-8-19(12)5-6-20-2/h7-8H,3-6H2,1-2H3,(H3,13,14,16,17)
• InChIKey: NMNKDECPWMTAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrimidine-4,6-diamine
• IUPAC传统名: N4-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-methylpyrimidine-4,6-diamine
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrimidine-4,6-diamine

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -1.11
• LOG S: -1.61
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.7475286
• LogD (pH = 7.4): -1.5533998
• Log P: -0.48456877
• 摩尔折射率: 80.6181 cm^3
• 极化性: 27.905193 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 2