1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 313702
• 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)C=C(C)C)CC2)O)cc(nc1N)C
• Canonical SMILES: OC1CN(CCN(C1)c1cc(C)nc(n1)N)C(=O)C=C(C)C
• InChI: InChI=1S/C15H23N5O2/c1-10(2)6-14(22)20-5-4-19(8-12(21)9-20)13-7-11(3)17-15(16)18-13/h6-7,12,21H,4-5,8-9H2,1-3H3,(H2,16,17,18)
• InChIKey: XLHWAKXKGLWDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-3-methylbut-2-en-1-one
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-methylbut-2-enoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4788065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2720553
• LogD (pH = 7.4): -0.117944196
• Log P: 0.5634353
• 摩尔折射率: 87.5893 cm^3
• 极化性: 31.880148 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: -0.11
• LOG S: -2.64
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2