4-ethyl-5-methyl-6-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine

• ChemBase编号: 526968
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nc(nc(c1C)CC)N)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C17H29N5O2/c1-3-15-13(2)16(20-17(18)19-15)22-5-4-8-24-14(12-22)11-21-6-9-23-10-7-21/h14H,3-12H2,1-2H3,(H2,18,19,20)
• InChIKey: KDIWIKBGIYGADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.779602
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0487419
• LogD (pH = 7.4): 1.2001477
• Log P: 1.6487948
• 摩尔折射率: 97.0741 cm^3
• 极化性: 36.067276 Å^3
• 极化表面积: 76.74 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.48
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4