(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 402148
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(N2CC(COCC2)CO)c2c(ncn1)CCC2
• Canonical SMILES: OCC1COCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C13H19N3O2/c17-7-10-6-16(4-5-18-8-10)13-11-2-1-3-12(11)14-9-15-13/h9-10,17H,1-8H2
• InChIKey: HDTBGWXKQKCFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol
• 别名: [4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-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): 0.46786162
• LogD (pH = 7.4): 0.7732656
• Log P: 0.77902174
• 摩尔折射率: 69.846 cm^3
• 极化性: 25.972038 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 0.02
• LOG S: -1.04
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2