1-(2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 847914
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(nc(c1)C(C)C)N
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)12-8-13(20-14(16)19-12)17-5-6-21-11(4)7-10(3)18-15(21)22/h7-9H,5-6H2,1-4H3,(H3,16,17,19,20)
• InChIKey: HBBXFWAQAZLVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(2-amino-6-isopropylpyrimidin-4-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(2-amino-6-isopropylpyrimidin-4-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.996935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5799255
• LogD (pH = 7.4): 0.66864175
• Log P: 1.205616
• 摩尔折射率: 89.971 cm^3
• 极化性: 31.974064 Å^3
• 极化表面积: 96.5 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.01
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5