[4-(6-cyclopropylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 825746
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(N2CC(COCC2)CO)cc(C2CC2)ncn1
• Canonical SMILES: OCC1COCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C13H19N3O2/c17-7-10-6-16(3-4-18-8-10)13-5-12(11-1-2-11)14-9-15-13/h5,9-11,17H,1-4,6-8H2
• InChIKey: QGVCXNQSSIXLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(6-cyclopropylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(6-cyclopropylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
• 别名: [4-(6-cyclopropylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49990317
• LogD (pH = 7.4): 0.8028948
• Log P: 0.8085866
• 摩尔折射率: 69.3793 cm^3
• 极化性: 26.04612 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.46
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3