N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 410863
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(c2c(o1)cccc2)C)CNc1cc(ncn1)C1CNCCC1
• Canonical SMILES: Cc1c(CNc2ncnc(c2)C2CCCNC2)oc2c1cccc2
• InChI: InChI=1S/C19H22N4O/c1-13-15-6-2-3-7-17(15)24-18(13)11-21-19-9-16(22-12-23-19)14-5-4-8-20-10-14/h2-3,6-7,9,12,14,20H,4-5,8,10-11H2,1H3,(H,21,22,23)
• InChIKey: IWCRZYFSPGFSFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.462189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38257107
• LogD (pH = 7.4): 0.5961012
• Log P: 2.8248456
• 摩尔折射率: 96.4711 cm^3
• 极化性: 37.189682 Å^3
• 极化表面积: 62.98 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: 2
• Log P: 3.32
• LOG S: -3.38
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4