N2-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N4,N4,5-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 349603
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C15H22N6/c1-10-8-16-15(17-14(10)20(2)3)21(4)9-12-7-13(19-18-12)11-5-6-11/h7-8,11H,5-6,9H2,1-4H3,(H,18,19)
• InChIKey: KSGONTWQCCLDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N4,N4,5-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N4,N4,5-tetramethylpyrimidine-2,4-diamine
• 别名: N~2~-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N~2~,N~4~,N~4~,5-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.067949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7254649
• LogD (pH = 7.4): 2.7044
• Log P: 2.7859478
• 摩尔折射率: 87.0011 cm^3
• 极化性: 31.06265 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.58
• LOG S: -3.49
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5