4-(propan-2-yl)-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine

• ChemBase编号: 361997
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCCOC(C1)Cn1cccn1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)14-9-15(21-17(18)20-14)16(24)22-6-4-8-25-13(10-22)11-23-7-3-5-19-23/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H2,18,20,21)
• InChIKey: NOJMVUXVLPEBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• 别名: 4-isopropyl-6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.1
• 极化表面积: 99.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.130962
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0885503
• LogD (pH = 7.4): 1.0891304
• Log P: 1.0891379
• 摩尔折射率: 106.2639 cm^3
• 极化性: 35.424816 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4