[4-({[2-amino-6-(cyclopropylamino)pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 600371
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(cc(nc1N)NC1CC1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1cc(NC2CC2)nc(n1)N)C
• InChI: InChI=1S/C15H25N5O2/c1-20(9-15(10-21)4-6-22-7-5-15)13-8-12(17-11-2-3-11)18-14(16)19-13/h8,11,21H,2-7,9-10H2,1H3,(H3,16,17,18,19)
• InChIKey: XUTYTBMXADFMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[2-amino-6-(cyclopropylamino)pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[2-amino-6-(cyclopropylamino)pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[[2-amino-6-(cyclopropylamino)pyrimidin-4-yl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.058277
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.74931777
• LogD (pH = 7.4): 0.50439274
• Log P: 0.6539136
• 摩尔折射率: 89.2956 cm^3
• 极化性: 32.095715 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 1.08
• LOG S: -2.37
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6