N4-cyclopropyl-6-[3-(1-methoxyethyl)phenyl]pyrimidine-2,4-diamine

• ChemBase编号: 423038
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(nc(cc1NC1CC1)c1cc(C(OC)C)ccc1)N
• Canonical SMILES: COC(c1cccc(c1)c1cc(NC2CC2)nc(n1)N)C
• InChI: InChI=1S/C16H20N4O/c1-10(21-2)11-4-3-5-12(8-11)14-9-15(18-13-6-7-13)20-16(17)19-14/h3-5,8-10,13H,6-7H2,1-2H3,(H3,17,18,19,20)
• InChIKey: YHPIEPOFKKUDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-[3-(1-methoxyethyl)phenyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-[3-(1-methoxyethyl)phenyl]pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-[3-(1-methoxyethyl)phenyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.76079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4274583
• LogD (pH = 7.4): 2.632314
• Log P: 2.7578232
• 摩尔折射率: 85.8373 cm^3
• 极化性: 32.77911 Å^3
• 极化表面积: 73.06 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.85
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5