N2,N2,5,6-tetramethyl-N4-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 603389
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1c(nc(c(c1NCC1OCCNC1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCC1CNCCO1)N(C)C
• InChI: InChI=1S/C13H23N5O/c1-9-10(2)16-13(18(3)4)17-12(9)15-8-11-7-14-5-6-19-11/h11,14H,5-8H2,1-4H3,(H,15,16,17)
• InChIKey: BQFKVNVYGNLOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.940899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3392746
• LogD (pH = 7.4): -0.30715322
• Log P: 1.0254557
• 摩尔折射率: 78.706 cm^3
• 极化性: 28.729895 Å^3
• 极化表面积: 62.31 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -1.73
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 4