4-(4-methoxypyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 697500
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(nc(ccn1)OC)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: COc1ccnc(n1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H24N4O3/c1-21-13-4-5-16-14(17-13)19-8-9-22-12-15(20,11-19)10-18-6-2-3-7-18/h4-5,20H,2-3,6-12H2,1H3
• InChIKey: IHBLFLIKMGOKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxypyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(4-methoxypyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(4-methoxypyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2640505
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4549487
• LogD (pH = 7.4): -0.82958454
• Log P: 0.7727269
• 摩尔折射率: 84.3603 cm^3
• 极化性: 32.032566 Å^3
• 极化表面积: 70.95 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: 1
• Log P: 2.08
• LOG S: -0.96
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 4