N2,N4,N4,5-tetramethyl-N2-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 349480
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(ncc(c1N(C)C)C)N(CC1OCCC1)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C13H22N4O/c1-10-8-14-13(15-12(10)16(2)3)17(4)9-11-6-5-7-18-11/h8,11H,5-7,9H2,1-4H3
• InChIKey: IILJIHLSKAEQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4,N4,5-tetramethyl-N2-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4,N4,5-tetramethyl-N2-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~4~,N~4~,5-tetramethyl-N~2~-(tetrahydrofuran-2-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3885275
• LogD (pH = 7.4): 2.38269
• Log P: 2.4710772
• 摩尔折射率: 75.1349 cm^3
• 极化性: 27.27772 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.15
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4