N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 449013
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c(c2c(o1)cccc2)C)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1c(CNc2nccc(n2)c2cccnc2)oc2c1cccc2
• InChI: InChI=1S/C19H16N4O/c1-13-15-6-2-3-7-17(15)24-18(13)12-22-19-21-10-8-16(23-19)14-5-4-9-20-11-14/h2-11H,12H2,1H3,(H,21,22,23)
• InChIKey: QEEOCXDLMITWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.73594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3075986
• LogD (pH = 7.4): 3.3333836
• Log P: 3.3337219
• 摩尔折射率: 93.8418 cm^3
• 极化性: 37.367477 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.5
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4