N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 586576
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CNc1cc(ncn1)C1CCNCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C19H24N4O3/c1-24-16-10-18-17(25-6-7-26-18)8-14(16)11-21-19-9-15(22-12-23-19)13-2-4-20-5-3-13/h8-10,12-13,20H,2-7,11H2,1H3,(H,21,22,23)
• InChIKey: TWVROVGSSWKVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.793772
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7967945
• LogD (pH = 7.4): -1.0390892
• Log P: 1.4318535
• 摩尔折射率: 100.2859 cm^3
• 极化性: 37.86925 Å^3
• 极化表面积: 77.53 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: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.29
• 极化表面积: 77.53 Å^2
• 可自由旋转的化学键: 5