6-(propan-2-yloxy)-N4-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 843261
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1c(nc(cc1OC(C)C)NCCN1CCCC1)N
• Canonical SMILES: CC(Oc1cc(NCCN2CCCC2)nc(n1)N)C
• InChI: InChI=1S/C13H23N5O/c1-10(2)19-12-9-11(16-13(14)17-12)15-5-8-18-6-3-4-7-18/h9-10H,3-8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: RRSLTBHJKMCZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yloxy)-N4-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.368958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.218372
• LogD (pH = 7.4): 0.3626368
• Log P: 1.6014425
• 摩尔折射率: 79.3802 cm^3
• 极化性: 28.869793 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.82
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6