6-(propan-2-yl)-N4-[3-(pyridin-3-yloxy)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 385345
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(nc(cc1NCCCOc1cnccc1)C(C)C)N
• Canonical SMILES: Nc1nc(NCCCOc2cccnc2)cc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-11(2)13-9-14(20-15(16)19-13)18-7-4-8-21-12-5-3-6-17-10-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H3,16,18,19,20)
• InChIKey: BYKLFEGTBIXBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-N4-[3-(pyridin-3-yloxy)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-[3-(pyridin-3-yloxy)propyl]pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-[3-(pyridin-3-yloxy)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.9987
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.030533206
• LogD (pH = 7.4): 1.2825764
• Log P: 1.8280604
• 摩尔折射率: 84.9296 cm^3
• 极化性: 31.160156 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.0
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7