1-[7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

• ChemBase编号: 397953
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c2c(ncn1)CCN(C(=O)C1OCCC1)CC2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc2c1CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C18H26N4O3/c23-13-3-7-21(8-4-13)17-14-5-9-22(10-6-15(14)19-12-20-17)18(24)16-2-1-11-25-16/h12-13,16,23H,1-11H2
• InChIKey: OPWCWHIAPQZSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[7-(oxolane-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• 别名: 1-[7-(tetrahydrofuran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0043805847
• LogD (pH = 7.4): 0.039996013
• Log P: 0.040592887
• 摩尔折射率: 95.2291 cm^3
• 极化性: 35.83043 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.42
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2