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

• ChemBase编号: 600495
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2CC(CN3CCCC3)(O)COCC2)c2c(ncn1)CCC2
• Canonical SMILES: OC1(COCCN(C1)c1ncnc2c1CCC2)CN1CCCC1
• InChI: InChI=1S/C17H26N4O2/c22-17(10-20-6-1-2-7-20)11-21(8-9-23-12-17)16-14-4-3-5-15(14)18-13-19-16/h13,22H,1-12H2
• InChIKey: PMWYXTMNAGUYOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3797593
• LogD (pH = 7.4): -0.58502597
• Log P: 1.1332136
• 摩尔折射率: 90.4085 cm^3
• 极化性: 34.12406 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.1
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3