N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 770622
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cc(ncn1)C1CCNCC1)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)Nc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C20H26N4O2/c1-14(16-3-4-18-19(11-16)26-10-2-9-25-18)24-20-12-17(22-13-23-20)15-5-7-21-8-6-15/h3-4,11-15,21H,2,5-10H2,1H3,(H,22,23,24)
• InChIKey: BFDICKVJXKDMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.29129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1619332
• LogD (pH = 7.4): -0.40478152
• Log P: 2.0660596
• 摩尔折射率: 103.1069 cm^3
• 极化性: 39.02279 Å^3
• 极化表面积: 68.3 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: 2
• Log P: 2.65
• LOG S: -3.04
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4