1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol

• ChemBase编号: 705681
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(c(cnc1C)CC)NCC(CN1CCCCCC1)O
• Canonical SMILES: CCc1cnc(nc1NCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C16H28N4O/c1-3-14-10-17-13(2)19-16(14)18-11-15(21)12-20-8-6-4-5-7-9-20/h10,15,21H,3-9,11-12H2,1-2H3,(H,17,18,19)
• InChIKey: NDGFUJFLZKJCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol
• 别名: 1-azepan-1-yl-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.509005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8052415
• LogD (pH = 7.4): 0.35732454
• Log P: 2.2429414
• 摩尔折射率: 88.2208 cm^3
• 极化性: 33.03517 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.03
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6