1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclobutanecarbonyl-1,4-diazepan-6-ol

• ChemBase编号: 693620
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(N2CC(CN(C(=O)C3CCC3)CC2)O)cc(nc1N)C
• Canonical SMILES: OC1CN(CCN(C1)c1cc(C)nc(n1)N)C(=O)C1CCC1
• InChI: InChI=1S/C15H23N5O2/c1-10-7-13(18-15(16)17-10)19-5-6-20(9-12(21)8-19)14(22)11-3-2-4-11/h7,11-12,21H,2-6,8-9H2,1H3,(H2,16,17,18)
• InChIKey: WJCFURDZMILEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclobutanecarbonyl-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclobutanecarbonyl-1,4-diazepan-6-ol
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(cyclobutylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.479379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4339795
• LogD (pH = 7.4): -0.2798699
• Log P: 0.40151095
• 摩尔折射率: 84.9863 cm^3
• 极化性: 31.409258 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.63
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2