2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-cyclopropylacetamide

• ChemBase编号: 624830
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: c1(nc(ccn1)N)N1CC(CN(CC(=O)NC2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)CC(=O)NC1CC1
• InChI: InChI=1S/C14H22N6O2/c15-12-3-4-16-14(18-12)20-6-5-19(7-11(21)8-20)9-13(22)17-10-1-2-10/h3-4,10-11,21H,1-2,5-9H2,(H,17,22)(H2,15,16,18)
• InChIKey: OERMRXRXYYFDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-cyclopropylacetamide
• IUPAC传统名: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-cyclopropylacetamide
• 别名: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.333578
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7091696
• LogD (pH = 7.4): -0.9177804
• Log P: -0.82083714
• 摩尔折射率: 84.1381 cm^3
• 极化性: 31.182142 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.9
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4