N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 467788
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(NC2c3c(cc(cc3)OC)CCC2)cc(nc1N)C
• Canonical SMILES: COc1ccc2c(c1)CCCC2Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C16H20N4O/c1-10-8-15(20-16(17)18-10)19-14-5-3-4-11-9-12(21-2)6-7-13(11)14/h6-9,14H,3-5H2,1-2H3,(H3,17,18,19,20)
• InChIKey: SXXZTNFBEHJSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-6-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.027403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8010931
• LogD (pH = 7.4): 1.9045228
• Log P: 2.6537962
• 摩尔折射率: 85.7251 cm^3
• 极化性: 31.243736 Å^3
• 极化表面积: 73.06 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: 2
• Log P: 3.33
• LOG S: -4.12
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3