6-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 538470
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(cc(nc1)COC)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: COCc1ncnc(c1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-21-11-15-9-17(20-12-19-15)18-10-13-6-7-22-16-5-3-2-4-14(16)8-13/h2-5,9,12-13H,6-8,10-11H2,1H3,(H,18,19,20)
• InChIKey: OVWJSEGMFCAUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2492495
• LogD (pH = 7.4): 2.2654805
• Log P: 2.2656915
• 摩尔折射率: 87.4463 cm^3
• 极化性: 32.71749 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.92
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5