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

• ChemBase编号: 741021
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(nccc1c1cnccc1)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-24-16-10-18-17(25-7-8-26-18)9-14(16)12-22-19-21-6-4-15(23-19)13-3-2-5-20-11-13/h2-6,9-11H,7-8,12H2,1H3,(H,21,22,23)
• InChIKey: ZLXPCBWGOZWYMK-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]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.455454
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0703151
• LogD (pH = 7.4): 2.0962965
• Log P: 2.0966372
• 摩尔折射率: 97.5026 cm^3
• 极化性: 37.987186 Å^3
• 极化表面积: 78.39 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: 1
• Log P: 1.97
• LOG S: -3.92
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 5