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

• ChemBase编号: 360811
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(N2CC(CN3CCCC3)(O)COCC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H24N4O3/c1-21-14-8-13(16-12-17-14)19-6-7-22-11-15(20,10-19)9-18-4-2-3-5-18/h8,12,20H,2-7,9-11H2,1H3
• InChIKey: ZPTQRPVWIMGDGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266869
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.585724
• LogD (pH = 7.4): -0.9715359
• Log P: 0.6883984
• 摩尔折射率: 84.7278 cm^3
• 极化性: 32.02838 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: 0.8
• LOG S: -0.23
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 4