N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 644102
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cc(ncn1)C1CCNCC1)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)c1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C20H26N4O2/c1-14(16-3-4-18-19(11-16)26-10-9-25-18)24(2)20-12-17(22-13-23-20)15-5-7-21-8-6-15/h3-4,11-15,21H,5-10H2,1-2H3
• InChIKey: HVXXBDDOOPZPCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58392227
• LogD (pH = 7.4): 0.17110786
• Log P: 2.6413655
• 摩尔折射率: 102.4763 cm^3
• 极化性: 39.0221 Å^3
• 极化表面积: 59.51 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: 2.66
• LOG S: -3.05
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4