6-[({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 540940
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c2c(cnc1CNCC1(O)CNCCOC1)CCC2
• Canonical SMILES: OC1(CNCc2ncc3c(n2)CCC3)CNCCOC1
• InChI: InChI=1S/C14H22N4O2/c19-14(8-15-4-5-20-10-14)9-16-7-13-17-6-11-2-1-3-12(11)18-13/h6,15-16,19H,1-5,7-10H2
• InChIKey: QRNGKOGGBXCCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-{[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.300803
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.117004
• LogD (pH = 7.4): -2.4149532
• Log P: -0.609557
• 摩尔折射率: 75.5894 cm^3
• 极化性: 29.716463 Å^3
• 极化表面积: 79.3 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: 6
• 质子供体: 3
• Log P: -0.44
• LOG S: 0.56
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 4