4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 584749
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(nccc1C1CCN(CC2Cc3c(OCC2)cccc3)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c21-20-22-9-5-18(23-20)16-6-10-24(11-7-16)14-15-8-12-25-19-4-2-1-3-17(19)13-15/h1-5,9,15-16H,6-8,10-14H2,(H2,21,22,23)
• InChIKey: DYWMBANISCXNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.75367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71289796
• LogD (pH = 7.4): 0.47518495
• Log P: 2.7090633
• 摩尔折射率: 100.8583 cm^3
• 极化性: 38.28085 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.0
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3